(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide

C25H29Cl2N3O4 — CID 110066940

IUPAC(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCCc2ccc(Cl)cc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1
InChIInChI=1S/C25H29Cl2N3O4/c26-18-6-4-17(5-7-18)12-14-29-25(33)21-9-11-23(31)28-13-2-1-3-15-34-22-10-8-19(27)16-20(22)24(32)30-21/h4-8,10,16,21H,1-3,9,11-15H2,(H,28,31)(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyOJXDJKBWCIACKV-NRFANRHFSA-N
MW506.43 g/mol
LogP3.91
Rot. Bonds4

About (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide

(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide (PubChem CID 110066940) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide.

Molecular Properties

Compound Name(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
PubChem CID110066940
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Name(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCCc2ccc(Cl)cc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1
InChIInChI=1S/C25H29Cl2N3O4/c26-18-6-4-17(5-7-18)12-14-29-25(33)21-9-11-23(31)28-13-2-1-3-15-34-22-10-8-19(27)16-20(22)24(32)30-21/h4-8,10,16,21H,1-3,9,11-15H2,(H,28,31)(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyOJXDJKBWCIACKV-NRFANRHFSA-N
XLogP3.91
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide with MolForge

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Related Compounds

(12S)-17-chloro-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066918
(12S)-17-chloro-9,14-dioxo-N-(2-phenyl-2-piperidin-1-ylethyl)-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066942
(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide
CID 133075020
N-[2-(3-chloro-4-fluorophenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795926
N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690401
N-[2-(4-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 11521840
(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075303
(8S,12S)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074854
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(2R)-N-[2-(3,4-dichlorophenyl)ethyl]-6-oxopiperidine-2-carboxamide
CID 146133576
(7S,11S)-7-benzyl-N-[2-(4-fluorophenyl)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078875
(8S,15S)-8-benzyl-11,11-dimethyl-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133077262

Frequently Asked Questions

What is the IUPAC name of (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
The IUPAC name of (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide (CID 110066940) is (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide.
What is the SMILES notation for (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
The canonical SMILES for (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide is O=C1CC[C@@H](C(=O)NCCc2ccc(Cl)cc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1.
What is the InChIKey of (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
The InChIKey is OJXDJKBWCIACKV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c26-18-6-4-17(5-7-18)12-14-29-25(33)21-9-11-23(31)28-13-2-1-3-15-34-22-10-8-19(27)16-20(22)24(32)30-21/h4-8,10,16,21H,1-3,9,11-15H2,(H,28,31)(H,29,33)(H,30,32)/t21-/m0/s1.
What are the key properties of (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide?
(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide has a molecular weight of 506.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide is sourced from PubChem (CID 110066940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).