N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

C25H28N4O6 — CID 165428914

IUPACN-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1ccc3nc(C)oc3c1)CCCCNC2=O
InChIInChI=1S/C25H28N4O6/c1-15-28-19-9-6-16(13-22(19)35-15)23(30)29-20-5-3-4-10-26-24(31)18-8-7-17(33-2)14-21(18)34-12-11-27-25(20)32/h6-9,13-14,20H,3-5,10-12H2,1-2H3,(H,26,31)(H,27,32)(H,29,30)/t20-/m0/s1
InChIKeyGHVQPRAENZKSOG-FQEVSTJZSA-N
MW480.52 g/mol
LogP2.35
Rot. Bonds3

About N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide (PubChem CID 165428914) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
PubChem CID165428914
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC NameN-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1ccc3nc(C)oc3c1)CCCCNC2=O
InChIInChI=1S/C25H28N4O6/c1-15-28-19-9-6-16(13-22(19)35-15)23(30)29-20-5-3-4-10-26-24(31)18-8-7-17(33-2)14-21(18)34-12-11-27-25(20)32/h6-9,13-14,20H,3-5,10-12H2,1-2H3,(H,26,31)(H,27,32)(H,29,30)/t20-/m0/s1
InChIKeyGHVQPRAENZKSOG-FQEVSTJZSA-N
XLogP2.35
TPSA131.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide with MolForge

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Related Compounds

N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide
CID 165420051
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
CID 165426150
2-methoxy-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methylpropanamide
CID 165422178
5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide
CID 165422034
2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
CID 165420721
(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide
CID 165420567
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
CID 165420143
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 165421040
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 165420363
formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide
CID 171322828
6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide
CID 95122255

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide (CID 165428914) is N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1ccc3nc(C)oc3c1)CCCCNC2=O.
What is the InChIKey of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is GHVQPRAENZKSOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-15-28-19-9-6-16(13-22(19)35-15)23(30)29-20-5-3-4-10-26-24(31)18-8-7-17(33-2)14-21(18)34-12-11-27-25(20)32/h6-9,13-14,20H,3-5,10-12H2,1-2H3,(H,26,31)(H,27,32)(H,29,30)/t20-/m0/s1.
What are the key properties of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 165428914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).