(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide

C39H39FN4O5 — CID 138550006

IUPAC(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide
SMILESO=C1CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIInChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1
InChIKeyGSMYFOQUVZHNEZ-PUPDPRJKSA-N
MW662.76 g/mol
LogP5.15
Rot. Bonds6

About (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide

(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide (PubChem CID 138550006) has the molecular formula C39H39FN4O5 and a molecular weight of 662.76 g/mol. Its IUPAC name is (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide.

Molecular Properties

Compound Name(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide
PubChem CID138550006
Molecular FormulaC39H39FN4O5
Molecular Weight662.76 g/mol
Exact Mass662.29
IUPAC Name(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide
SMILESO=C1CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIInChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1
InChIKeyGSMYFOQUVZHNEZ-PUPDPRJKSA-N
XLogP5.15
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide?
The IUPAC name of (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide (CID 138550006) is (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide.
What is the SMILES notation for (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide?
The canonical SMILES for (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide is O=C1CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1.
What is the InChIKey of (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide?
The InChIKey is GSMYFOQUVZHNEZ-PUPDPRJKSA-N. The full InChI is InChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1.
What are the key properties of (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide?
(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide has a molecular weight of 662.76 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide is sourced from PubChem (CID 138550006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).