1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

C73H83N19O11 — CID 158428440

IUPAC1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCNC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.c1c[nH]c(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)c1
InChIInChI=1S/C16H16N4O.C15H18N4O3.C15H17N3O3.C14H17N5O2.C13H15N3O2/c1-2-14(18-5-1)12-3-4-16-15(8-12)20(6-7-21-16)10-13-9-17-11-19-13;1-18(15(20)21-2)12-3-4-14-13(7-12)19(5-6-22-14)9-11-8-16-10-17-11;1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12;1-15-14(20)18-10-2-3-13-12(6-10)19(4-5-21-13)8-11-7-16-9-17-11;1-17-11-2-3-13-12(6-11)16(4-5-18-13)8-10-7-14-9-15-10/h1-5,8-9,11,18H,6-7,10H2,(H,17,19);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17);2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)(H2,15,18,20);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15)
InChIKeyHBIRSLNBPHWGBL-UHFFFAOYSA-N
MW1402.59 g/mol
LogP9.72
Rot. Bonds16

About 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (PubChem CID 158428440) has the molecular formula C73H83N19O11 and a molecular weight of 1402.59 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
PubChem CID158428440
Molecular FormulaC73H83N19O11
Molecular Weight1402.59 g/mol
Exact Mass1401.65
IUPAC Name1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCNC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.c1c[nH]c(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)c1
InChIInChI=1S/C16H16N4O.C15H18N4O3.C15H17N3O3.C14H17N5O2.C13H15N3O2/c1-2-14(18-5-1)12-3-4-16-15(8-12)20(6-7-21-16)10-13-9-17-11-19-13;1-18(15(20)21-2)12-3-4-14-13(7-12)19(5-6-22-14)9-11-8-16-10-17-11;1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12;1-15-14(20)18-10-2-3-13-12(6-10)19(4-5-21-13)8-11-7-16-9-17-11;1-17-11-2-3-13-12(6-11)16(4-5-18-13)8-10-7-14-9-15-10/h1-5,8-9,11,18H,6-7,10H2,(H,17,19);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17);2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)(H2,15,18,20);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15)
InChIKeyHBIRSLNBPHWGBL-UHFFFAOYSA-N
XLogP9.72
TPSA327.74 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001402.59
LogP ≤ 59.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate with MolForge

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Related Compounds

6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157409978
but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 157553342
(3-amino-4-pyridinyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(2-aminopyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-benzyl-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea;(1-methylimidazol-4-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(5-methyl-1,2-oxazol-3-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;pyridin-3-ylmethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;pyridin-4-ylmethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 157565580
tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;1-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]benzene-1,2-dicarboxamide
CID 157911151
N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylpropanamide;N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]butanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,3-dimethylbutanamide;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]butan-2-one;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158124598
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158342040
1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 158365806
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158840005
tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 159128724
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;prop-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 159376759
but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 159460838
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine
CID 159786332

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The IUPAC name of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (CID 158428440) is 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.
What is the SMILES notation for 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The canonical SMILES for 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is CNC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.c1c[nH]c(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)c1.
What is the InChIKey of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The InChIKey is HBIRSLNBPHWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C15H18N4O3.C15H17N3O3.C14H17N5O2.C13H15N3O2/c1-2-14(18-5-1)12-3-4-16-15(8-12)20(6-7-21-16)10-13-9-17-11-19-13;1-18(15(20)21-2)12-3-4-14-13(7-12)19(5-6-22-14)9-11-8-16-10-17-11;1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12;1-15-14(20)18-10-2-3-13-12(6-10)19(4-5-21-13)8-11-7-16-9-17-11;1-17-11-2-3-13-12(6-11)16(4-5-18-13)8-10-7-14-9-15-10/h1-5,8-9,11,18H,6-7,10H2,(H,17,19);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17);2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)(H2,15,18,20);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15).
What are the key properties of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate has a molecular weight of 1402.59 g/mol, XLogP of 9.72, 16 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 158428440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).