(7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

C34H43FN4O5 — CID 138549961

IUPAC(7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C34H43FN4O5/c35-25-16-13-23(14-17-25)15-18-29-33(42)37-28(32(41)36-26-8-1-2-9-26)11-3-4-20-44-27-10-5-7-24(21-27)22-30(34(43)38-29)39-19-6-12-31(39)40/h5,7,10,13-14,16-17,21,26,28-30H,1-4,6,8-9,11-12,15,18-20,22H2,(H,36,41)(H,37,42)(H,38,43)/t28-,29-,30-/m0/s1
InChIKeyAYFFCMCTBRPUQM-DTXPUJKBSA-N
MW606.74 g/mol
LogP3.58
Rot. Bonds6

About (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

(7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 138549961) has the molecular formula C34H43FN4O5 and a molecular weight of 606.74 g/mol. Its IUPAC name is (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID138549961
Molecular FormulaC34H43FN4O5
Molecular Weight606.74 g/mol
Exact Mass606.32
IUPAC Name(7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C34H43FN4O5/c35-25-16-13-23(14-17-25)15-18-29-33(42)37-28(32(41)36-26-8-1-2-9-26)11-3-4-20-44-27-10-5-7-24(21-27)22-30(34(43)38-29)39-19-6-12-31(39)40/h5,7,10,13-14,16-17,21,26,28-30H,1-4,6,8-9,11-12,15,18-20,22H2,(H,36,41)(H,37,42)(H,38,43)/t28-,29-,30-/m0/s1
InChIKeyAYFFCMCTBRPUQM-DTXPUJKBSA-N
XLogP3.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.74
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The IUPAC name of (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 138549961) is (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.
What is the SMILES notation for (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The canonical SMILES for (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is AYFFCMCTBRPUQM-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H43FN4O5/c35-25-16-13-23(14-17-25)15-18-29-33(42)37-28(32(41)36-26-8-1-2-9-26)11-3-4-20-44-27-10-5-7-24(21-27)22-30(34(43)38-29)39-19-6-12-31(39)40/h5,7,10,13-14,16-17,21,26,28-30H,1-4,6,8-9,11-12,15,18-20,22H2,(H,36,41)(H,37,42)(H,38,43)/t28-,29-,30-/m0/s1.
What are the key properties of (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 606.74 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 138549961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).