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

C32H40ClN9O5 — CID 123630369

IUPACN-[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
SMILESCCC(=O)N(CC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)OC)c1ccc2c(n1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H21ClN4O2.C15H19N5O3/c1-3-16(23)22(4-2)13-7-14(18)17-15(8-13)21(5-6-24-17)10-12-9-19-11-20-12;1-3-20(15(21)22-2)13-5-4-12-14(18-13)19(6-7-23-12)9-11-8-16-10-17-11/h7-9,11H,3-6,10H2,1-2H3,(H,19,20);4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyPRBWKJYKEJUDMG-UHFFFAOYSA-N
MW666.18 g/mol
LogP5.02
Rot. Bonds9

About 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

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 (PubChem CID 123630369) has the molecular formula C32H40ClN9O5 and a molecular weight of 666.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123630369
Molecular FormulaC32H40ClN9O5
Molecular Weight666.18 g/mol
Exact Mass665.28
IUPAC NameN-[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
SMILESCCC(=O)N(CC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)OC)c1ccc2c(n1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H21ClN4O2.C15H19N5O3/c1-3-16(23)22(4-2)13-7-14(18)17-15(8-13)21(5-6-24-17)10-12-9-19-11-20-12;1-3-20(15(21)22-2)13-5-4-12-14(18-13)19(6-7-23-12)9-11-8-16-10-17-11/h7-9,11H,3-6,10H2,1-2H3,(H,19,20);4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyPRBWKJYKEJUDMG-UHFFFAOYSA-N
XLogP5.02
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.18
LogP ≤ 55.02
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]-N-ethylpropanamide;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate with MolForge

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Related Compounds

N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide
CID 44528846
1-[6-[[4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
CID 59174523
1-[(3S)-3-[[4-[3-chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156504930
1-[3-[[4-[3-Chloro-4-[[6-(difluoromethyl)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156504933
1-[(3S)-3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156505260
1-[3-[[4-[3-Chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156505261
1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156505391
1-[3-[[4-[3-Chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156505393
1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156505433
1-[3-[[4-[3-Chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156505434
[4-[3-Chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide
CID 156797250
(E)-1-[(1S,4S)-5-[4-(3-chloro-4-ethoxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 166538622

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]-N-ethylpropanamide;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N(CC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)OC)c1ccc2c(n1)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]-N-ethylpropanamide;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate?
The InChIKey is PRBWKJYKEJUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2.C15H19N5O3/c1-3-16(23)22(4-2)13-7-14(18)17-15(8-13)21(5-6-24-17)10-12-9-19-11-20-12;1-3-20(15(21)22-2)13-5-4-12-14(18-13)19(6-7-23-12)9-11-8-16-10-17-11/h7-9,11H,3-6,10H2,1-2H3,(H,19,20);4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 666.18 g/mol, XLogP of 5.02, 9 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]-N-ethylpropanamide;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate is sourced from PubChem (CID 123630369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).