(7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione

C31H34F3N5O5 — CID 138549952

IUPAC(7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione
SMILESO=C1N[C@H](c2nnc(C(F)(F)F)o2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIInChI=1S/C31H34F3N5O5/c32-31(33,34)30-38-37-29(44-30)24-12-4-5-17-43-22-11-6-10-21(18-22)19-25(39-16-7-13-26(39)40)28(42)35-23(27(41)36-24)15-14-20-8-2-1-3-9-20/h1-3,6,8-11,18,23-25H,4-5,7,12-17,19H2,(H,35,42)(H,36,41)/t23-,24-,25-/m0/s1
InChIKeyMSRHKWHWIVDWRC-SDHOMARFSA-N
MW613.64 g/mol
LogP4.16
Rot. Bonds5

About (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione

(7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione (PubChem CID 138549952) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione.

Molecular Properties

Compound Name(7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione
PubChem CID138549952
Molecular FormulaC31H34F3N5O5
Molecular Weight613.64 g/mol
Exact Mass613.25
IUPAC Name(7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione
SMILESO=C1N[C@H](c2nnc(C(F)(F)F)o2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIInChI=1S/C31H34F3N5O5/c32-31(33,34)30-38-37-29(44-30)24-12-4-5-17-43-22-11-6-10-21(18-22)19-25(39-16-7-13-26(39)40)28(42)35-23(27(41)36-24)15-14-20-8-2-1-3-9-20/h1-3,6,8-11,18,23-25H,4-5,7,12-17,19H2,(H,35,42)(H,36,41)/t23-,24-,25-/m0/s1
InChIKeyMSRHKWHWIVDWRC-SDHOMARFSA-N
XLogP4.16
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione?
The IUPAC name of (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione (CID 138549952) is (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione.
What is the SMILES notation for (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione?
The canonical SMILES for (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione is O=C1N[C@H](c2nnc(C(F)(F)F)o2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1.
What is the InChIKey of (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione?
The InChIKey is MSRHKWHWIVDWRC-SDHOMARFSA-N. The full InChI is InChI=1S/C31H34F3N5O5/c32-31(33,34)30-38-37-29(44-30)24-12-4-5-17-43-22-11-6-10-21(18-22)19-25(39-16-7-13-26(39)40)28(42)35-23(27(41)36-24)15-14-20-8-2-1-3-9-20/h1-3,6,8-11,18,23-25H,4-5,7,12-17,19H2,(H,35,42)(H,36,41)/t23-,24-,25-/m0/s1.
What are the key properties of (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione?
(7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione has a molecular weight of 613.64 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione is sourced from PubChem (CID 138549952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).