N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

C32H39ClN8O6 — CID 123443188

IUPACN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19ClN4O3.C16H20N4O3/c1-20(15(22)9-23-2)12-5-13(17)16-14(6-12)21(3-4-24-16)8-11-7-18-10-19-11;1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19);6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyJXQBWPFJRYNLBX-UHFFFAOYSA-N
MW667.17 g/mol
LogP4.39
Rot. Bonds8

About N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (PubChem CID 123443188) has the molecular formula C32H39ClN8O6 and a molecular weight of 667.17 g/mol. Its IUPAC name is N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound NameN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
PubChem CID123443188
Molecular FormulaC32H39ClN8O6
Molecular Weight667.17 g/mol
Exact Mass666.27
IUPAC NameN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19ClN4O3.C16H20N4O3/c1-20(15(22)9-23-2)12-5-13(17)16-14(6-12)21(3-4-24-16)8-11-7-18-10-19-11;1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19);6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyJXQBWPFJRYNLBX-UHFFFAOYSA-N
XLogP4.39
TPSA141.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.17
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate with MolForge

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Related Compounds

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea
CID 23729221
methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 23729236
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea
CID 23729238
methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729435
methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 59261113
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
CID 59261137
N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide
CID 59261234
N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylpropanamide;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate
CID 123630369
N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylpropanamide
CID 123973096
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl 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]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 159537967
CID 160068570
CID 160068570
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl 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]acetamide;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 160157173

Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The IUPAC name of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (CID 123443188) is N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.
What is the SMILES notation for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The canonical SMILES for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is COC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The InChIKey is JXQBWPFJRYNLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3.C16H20N4O3/c1-20(15(22)9-23-2)12-5-13(17)16-14(6-12)21(3-4-24-16)8-11-7-18-10-19-11;1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19);6-8,10H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate has a molecular weight of 667.17 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 123443188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).