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

C31H38F2N4O5 — CID 165378364

IUPAC(7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NCC(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C31H38F2N4O5/c32-27(33)20-34-29(39)24-12-4-5-17-42-23-11-6-10-22(18-23)19-26(37-16-7-13-28(37)38)31(41)36-25(30(40)35-24)15-14-21-8-2-1-3-9-21/h1-3,6,8-11,18,24-27H,4-5,7,12-17,19-20H2,(H,34,39)(H,35,40)(H,36,41)/t24-,25-,26-/m0/s1
InChIKeyHOVDQMJKIHWTMK-GSDHBNRESA-N
MW584.66 g/mol
LogP2.77
Rot. Bonds7

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

(7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 165378364) has the molecular formula C31H38F2N4O5 and a molecular weight of 584.66 g/mol. Its IUPAC name is (7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-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-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID165378364
Molecular FormulaC31H38F2N4O5
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name(7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NCC(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C31H38F2N4O5/c32-27(33)20-34-29(39)24-12-4-5-17-42-23-11-6-10-22(18-23)19-26(37-16-7-13-28(37)38)31(41)36-25(30(40)35-24)15-14-21-8-2-1-3-9-21/h1-3,6,8-11,18,24-27H,4-5,7,12-17,19-20H2,(H,34,39)(H,35,40)(H,36,41)/t24-,25-,26-/m0/s1
InChIKeyHOVDQMJKIHWTMK-GSDHBNRESA-N
XLogP2.77
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-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-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-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-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 165378364) is (7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-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-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-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-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C(NCC(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)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is HOVDQMJKIHWTMK-GSDHBNRESA-N. The full InChI is InChI=1S/C31H38F2N4O5/c32-27(33)20-34-29(39)24-12-4-5-17-42-23-11-6-10-22(18-23)19-26(37-16-7-13-28(37)38)31(41)36-25(30(40)35-24)15-14-21-8-2-1-3-9-21/h1-3,6,8-11,18,24-27H,4-5,7,12-17,19-20H2,(H,34,39)(H,35,40)(H,36,41)/t24-,25-,26-/m0/s1.
What are the key properties of (7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 584.66 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-N-(2,2-difluoroethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 165378364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).