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

C26H30ClN3O7 — CID 165420143

IUPAC2-(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
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)Cc1cc3c(cc1Cl)OCCO3)CCCCNC2=O
InChIInChI=1S/C26H30ClN3O7/c1-34-17-5-6-18-21(14-17)35-9-8-29-26(33)20(4-2-3-7-28-25(18)32)30-24(31)13-16-12-22-23(15-19(16)27)37-11-10-36-22/h5-6,12,14-15,20H,2-4,7-11,13H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1
InChIKeyKTXRQQVDBDCTFO-FQEVSTJZSA-N
MW531.99 g/mol
LogP2.26
Rot. Bonds4

About 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

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 (PubChem CID 165420143) has the molecular formula C26H30ClN3O7 and a molecular weight of 531.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID165420143
Molecular FormulaC26H30ClN3O7
Molecular Weight531.99 g/mol
Exact Mass531.18
IUPAC Name2-(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
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)Cc1cc3c(cc1Cl)OCCO3)CCCCNC2=O
InChIInChI=1S/C26H30ClN3O7/c1-34-17-5-6-18-21(14-17)35-9-8-29-26(33)20(4-2-3-7-28-25(18)32)30-24(31)13-16-12-22-23(15-19(16)27)37-11-10-36-22/h5-6,12,14-15,20H,2-4,7-11,13H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1
InChIKeyKTXRQQVDBDCTFO-FQEVSTJZSA-N
XLogP2.26
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
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
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
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
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
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
1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 71935595
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)Cc1cc3c(cc1Cl)OCCO3)CCCCNC2=O.
What is the InChIKey of 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?
The InChIKey is KTXRQQVDBDCTFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30ClN3O7/c1-34-17-5-6-18-21(14-17)35-9-8-29-26(33)20(4-2-3-7-28-25(18)32)30-24(31)13-16-12-22-23(15-19(16)27)37-11-10-36-22/h5-6,12,14-15,20H,2-4,7-11,13H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 531.99 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165420143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).