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

C25H28N6O5 — CID 165426150

IUPACN-[(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
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1ccc(-c3ncn[nH]3)cc1)CCCCNC2=O
InChIInChI=1S/C25H28N6O5/c1-35-18-9-10-19-21(14-18)36-13-12-27-25(34)20(4-2-3-11-26-24(19)33)30-23(32)17-7-5-16(6-8-17)22-28-15-29-31-22/h5-10,14-15,20H,2-4,11-13H2,1H3,(H,26,33)(H,27,34)(H,30,32)(H,28,29,31)/t20-/m0/s1
InChIKeyFETRMOYARQBAQQ-FQEVSTJZSA-N
MW492.54 g/mol
LogP1.69
Rot. Bonds4

About 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

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 (PubChem CID 165426150) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 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]-4-(1H-1,2,4-triazol-5-yl)benzamide.

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]-4-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID165426150
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC NameN-[(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
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1ccc(-c3ncn[nH]3)cc1)CCCCNC2=O
InChIInChI=1S/C25H28N6O5/c1-35-18-9-10-19-21(14-18)36-13-12-27-25(34)20(4-2-3-11-26-24(19)33)30-23(32)17-7-5-16(6-8-17)22-28-15-29-31-22/h5-10,14-15,20H,2-4,11-13H2,1H3,(H,26,33)(H,27,34)(H,30,32)(H,28,29,31)/t20-/m0/s1
InChIKeyFETRMOYARQBAQQ-FQEVSTJZSA-N
XLogP1.69
TPSA147.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 51.69
H-Bond Donors ≤ 54
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]-4-(1H-1,2,4-triazol-5-yl)benzamide 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]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 165428914
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
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
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
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
(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
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
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
4-[6-(dimethylamino)pyrimidin-4-yl]-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 126439136

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]-4-(1H-1,2,4-triazol-5-yl)benzamide?
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]-4-(1H-1,2,4-triazol-5-yl)benzamide (CID 165426150) is 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.
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]-4-(1H-1,2,4-triazol-5-yl)benzamide?
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]-4-(1H-1,2,4-triazol-5-yl)benzamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1ccc(-c3ncn[nH]3)cc1)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]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is FETRMOYARQBAQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-35-18-9-10-19-21(14-18)36-13-12-27-25(34)20(4-2-3-11-26-24(19)33)30-23(32)17-7-5-16(6-8-17)22-28-15-29-31-22/h5-10,14-15,20H,2-4,11-13H2,1H3,(H,26,33)(H,27,34)(H,30,32)(H,28,29,31)/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]-4-(1H-1,2,4-triazol-5-yl)benzamide?
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 has a molecular weight of 492.54 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 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]-4-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 165426150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).