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

C31H37F3N4O5 — CID 138549949

IUPAC(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C31H37F3N4O5/c32-31(33,34)20-35-28(40)24-12-4-5-17-43-23-11-6-10-22(18-23)19-26(38-16-7-13-27(38)39)30(42)37-25(29(41)36-24)15-14-21-8-2-1-3-9-21/h1-3,6,8-11,18,24-26H,4-5,7,12-17,19-20H2,(H,35,40)(H,36,41)(H,37,42)/t24-,25-,26-/m0/s1
InChIKeyQHVWUQNZLCAIFO-GSDHBNRESA-N
MW602.65 g/mol
LogP3.06
Rot. Bonds6

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

(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 138549949) has the molecular formula C31H37F3N4O5 and a molecular weight of 602.65 g/mol. Its IUPAC name is (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID138549949
Molecular FormulaC31H37F3N4O5
Molecular Weight602.65 g/mol
Exact Mass602.27
IUPAC Name(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C31H37F3N4O5/c32-31(33,34)20-35-28(40)24-12-4-5-17-43-23-11-6-10-22(18-23)19-26(38-16-7-13-27(38)39)30(42)37-25(29(41)36-24)15-14-21-8-2-1-3-9-21/h1-3,6,8-11,18,24-26H,4-5,7,12-17,19-20H2,(H,35,40)(H,36,41)(H,37,42)/t24-,25-,26-/m0/s1
InChIKeyQHVWUQNZLCAIFO-GSDHBNRESA-N
XLogP3.06
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-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)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The IUPAC name of (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 138549949) is (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-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)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The canonical SMILES for (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is QHVWUQNZLCAIFO-GSDHBNRESA-N. The full InChI is InChI=1S/C31H37F3N4O5/c32-31(33,34)20-35-28(40)24-12-4-5-17-43-23-11-6-10-22(18-23)19-26(38-16-7-13-27(38)39)30(42)37-25(29(41)36-24)15-14-21-8-2-1-3-9-21/h1-3,6,8-11,18,24-26H,4-5,7,12-17,19-20H2,(H,35,40)(H,36,41)(H,37,42)/t24-,25-,26-/m0/s1.
What are the key properties of (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 602.65 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 138549949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).