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

C33H39F3N4O5 — CID 165378298

IUPAC(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C33H39F3N4O5/c34-33(35,36)32(16-17-32)39-30(43)25-12-4-5-19-45-24-11-6-10-23(20-24)21-27(40-18-7-13-28(40)41)31(44)38-26(29(42)37-25)15-14-22-8-2-1-3-9-22/h1-3,6,8-11,20,25-27H,4-5,7,12-19,21H2,(H,37,42)(H,38,44)(H,39,43)/t25-,26-,27-/m0/s1
InChIKeyVCYRUNVVOCCZGA-QKDODKLFSA-N
MW628.69 g/mol
LogP3.60
Rot. Bonds6

About (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 165378298) has the molecular formula C33H39F3N4O5 and a molecular weight of 628.69 g/mol. Its IUPAC name is (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID165378298
Molecular FormulaC33H39F3N4O5
Molecular Weight628.69 g/mol
Exact Mass628.29
IUPAC Name(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C33H39F3N4O5/c34-33(35,36)32(16-17-32)39-30(43)25-12-4-5-19-45-24-11-6-10-23(20-24)21-27(40-18-7-13-28(40)41)31(44)38-26(29(42)37-25)15-14-22-8-2-1-3-9-22/h1-3,6,8-11,20,25-27H,4-5,7,12-19,21H2,(H,37,42)(H,38,44)(H,39,43)/t25-,26-,27-/m0/s1
InChIKeyVCYRUNVVOCCZGA-QKDODKLFSA-N
XLogP3.60
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.69
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 165378298) is (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C(NC1(C(F)(F)F)CC1)[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-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is VCYRUNVVOCCZGA-QKDODKLFSA-N. The full InChI is InChI=1S/C33H39F3N4O5/c34-33(35,36)32(16-17-32)39-30(43)25-12-4-5-19-45-24-11-6-10-23(20-24)21-27(40-18-7-13-28(40)41)31(44)38-26(29(42)37-25)15-14-22-8-2-1-3-9-22/h1-3,6,8-11,20,25-27H,4-5,7,12-19,21H2,(H,37,42)(H,38,44)(H,39,43)/t25-,26-,27-/m0/s1.
What are the key properties of (7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 628.69 g/mol, XLogP of 3.60, 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-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 165378298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).