(12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide

C27H18ClNO8 — CID 10324371

IUPAC(12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
SMILESO=C1OC2(O)c3ccccc3C(=O)C23O[C@H](c2ccc(Cl)cc2)[C@H](C(=O)Nc2ccc4c(c2)OCO4)C13
InChIInChI=1S/C27H18ClNO8/c28-14-7-5-13(6-8-14)22-20(24(31)29-15-9-10-18-19(11-15)35-12-34-18)21-25(32)37-27(33)17-4-2-1-3-16(17)23(30)26(21,27)36-22/h1-11,20-22,33H,12H2,(H,29,31)/t20-,21?,22-,26?,27?/m1/s1
InChIKeyMLWATWUXSQUXIY-ROXKNDCKSA-N
MW519.89 g/mol
LogP3.35
Rot. Bonds3

About (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide

(12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide (PubChem CID 10324371) has the molecular formula C27H18ClNO8 and a molecular weight of 519.89 g/mol. Its IUPAC name is (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide.

Molecular Properties

Compound Name(12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
PubChem CID10324371
Molecular FormulaC27H18ClNO8
Molecular Weight519.89 g/mol
Exact Mass519.07
IUPAC Name(12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
SMILESO=C1OC2(O)c3ccccc3C(=O)C23O[C@H](c2ccc(Cl)cc2)[C@H](C(=O)Nc2ccc4c(c2)OCO4)C13
InChIInChI=1S/C27H18ClNO8/c28-14-7-5-13(6-8-14)22-20(24(31)29-15-9-10-18-19(11-15)35-12-34-18)21-25(32)37-27(33)17-4-2-1-3-16(17)23(30)26(21,27)36-22/h1-11,20-22,33H,12H2,(H,29,31)/t20-,21?,22-,26?,27?/m1/s1
InChIKeyMLWATWUXSQUXIY-ROXKNDCKSA-N
XLogP3.35
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.89
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
CID 70840719
ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 58715488
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
(1S,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542524
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 17488439
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CID 34064342
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
CID 6465931
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 82584264
N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158098

Frequently Asked Questions

What is the IUPAC name of (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The IUPAC name of (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide (CID 10324371) is (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide.
What is the SMILES notation for (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The canonical SMILES for (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide is O=C1OC2(O)c3ccccc3C(=O)C23O[C@H](c2ccc(Cl)cc2)[C@H](C(=O)Nc2ccc4c(c2)OCO4)C13.
What is the InChIKey of (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The InChIKey is MLWATWUXSQUXIY-ROXKNDCKSA-N. The full InChI is InChI=1S/C27H18ClNO8/c28-14-7-5-13(6-8-14)22-20(24(31)29-15-9-10-18-19(11-15)35-12-34-18)21-25(32)37-27(33)17-4-2-1-3-16(17)23(30)26(21,27)36-22/h1-11,20-22,33H,12H2,(H,29,31)/t20-,21?,22-,26?,27?/m1/s1.
What are the key properties of (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
(12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide has a molecular weight of 519.89 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide is sourced from PubChem (CID 10324371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).