(7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

C36H41FN4O5 — CID 138550180

IUPAC(7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIInChI=1S/C36H41FN4O5/c37-29-15-5-4-13-27(29)24-38-35(44)30-16-6-7-21-46-28-14-8-10-25(22-28)18-19-33(42)39-31(36(45)40-30)23-34(43)41-20-9-17-32(41)26-11-2-1-3-12-26/h1-5,8,10-15,22,30-32H,6-7,9,16-21,23-24H2,(H,38,44)(H,39,42)(H,40,45)/t30-,31-,32+/m0/s1
InChIKeyILNHLDZVWJKULA-OWHBQTKESA-N
MW628.75 g/mol
LogP4.36
Rot. Bonds6

About (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

(7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 138550180) has the molecular formula C36H41FN4O5 and a molecular weight of 628.75 g/mol. Its IUPAC name is (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID138550180
Molecular FormulaC36H41FN4O5
Molecular Weight628.75 g/mol
Exact Mass628.31
IUPAC Name(7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIInChI=1S/C36H41FN4O5/c37-29-15-5-4-13-27(29)24-38-35(44)30-16-6-7-21-46-28-14-8-10-25(22-28)18-19-33(42)39-31(36(45)40-30)23-34(43)41-20-9-17-32(41)26-11-2-1-3-12-26/h1-5,8,10-15,22,30-32H,6-7,9,16-21,23-24H2,(H,38,44)(H,39,42)(H,40,45)/t30-,31-,32+/m0/s1
InChIKeyILNHLDZVWJKULA-OWHBQTKESA-N
XLogP4.36
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.75
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-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)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The IUPAC name of (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 138550180) is (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-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)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The canonical SMILES for (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1.
What is the InChIKey of (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is ILNHLDZVWJKULA-OWHBQTKESA-N. The full InChI is InChI=1S/C36H41FN4O5/c37-29-15-5-4-13-27(29)24-38-35(44)30-16-6-7-21-46-28-14-8-10-25(22-28)18-19-33(42)39-31(36(45)40-30)23-34(43)41-20-9-17-32(41)26-11-2-1-3-12-26/h1-5,8,10-15,22,30-32H,6-7,9,16-21,23-24H2,(H,38,44)(H,39,42)(H,40,45)/t30-,31-,32+/m0/s1.
What are the key properties of (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 628.75 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-N-[(2-fluorophenyl)methyl]-9,12-dioxo-10-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 138550180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).