(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

C27H32ClN3O5 — CID 110066918

IUPAC(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
SMILESCC1Cc2cc(CNC(=O)[C@@H]3CCC(=O)NCCCCCOc4ccc(Cl)cc4C(=O)N3)ccc2O1
InChIInChI=1S/C27H32ClN3O5/c1-17-13-19-14-18(5-8-23(19)36-17)16-30-27(34)22-7-10-25(32)29-11-3-2-4-12-35-24-9-6-20(28)15-21(24)26(33)31-22/h5-6,8-9,14-15,17,22H,2-4,7,10-13,16H2,1H3,(H,29,32)(H,30,34)(H,31,33)/t17?,22-/m0/s1
InChIKeySYVJAIDPLWJLHQ-UGNFMNBCSA-N
MW514.02 g/mol
LogP3.54
Rot. Bonds3

About (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

(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 (PubChem CID 110066918) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110066918
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Name(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
SMILESCC1Cc2cc(CNC(=O)[C@@H]3CCC(=O)NCCCCCOc4ccc(Cl)cc4C(=O)N3)ccc2O1
InChIInChI=1S/C27H32ClN3O5/c1-17-13-19-14-18(5-8-23(19)36-17)16-30-27(34)22-7-10-25(32)29-11-3-2-4-12-35-24-9-6-20(28)15-21(24)26(33)31-22/h5-6,8-9,14-15,17,22H,2-4,7,10-13,16H2,1H3,(H,29,32)(H,30,34)(H,31,33)/t17?,22-/m0/s1
InChIKeySYVJAIDPLWJLHQ-UGNFMNBCSA-N
XLogP3.54
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1Cc2cc(CNC(=O)[C@@H]3CCC(=O)NCCCCCOc4ccc(Cl)cc4C(=O)N3)ccc2O1.
What is the InChIKey of (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?
The InChIKey is SYVJAIDPLWJLHQ-UGNFMNBCSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-17-13-19-14-18(5-8-23(19)36-17)16-30-27(34)22-7-10-25(32)29-11-3-2-4-12-35-24-9-6-20(28)15-21(24)26(33)31-22/h5-6,8-9,14-15,17,22H,2-4,7,10-13,16H2,1H3,(H,29,32)(H,30,34)(H,31,33)/t17?,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.02 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110066918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).