(9S,12S,15S)-9-benzamido-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

C46H44FN5O6 — CID 138550308

IUPAC(9S,12S,15S)-9-benzamido-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=C(N[C@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)NC1=O)c1ccccc1
InChIInChI=1S/C46H44FN5O6/c47-37-18-8-7-16-34(37)29-48-44(55)38-26-30-20-22-35(23-21-30)58-36-17-9-11-31(25-36)27-39(49-43(54)33-14-5-2-6-15-33)45(56)51-40(46(57)50-38)28-42(53)52-24-10-19-41(52)32-12-3-1-4-13-32/h1-9,11-18,20-23,25,38-41H,10,19,24,26-29H2,(H,48,55)(H,49,54)(H,50,57)(H,51,56)/t38-,39-,40-,41+/m0/s1
InChIKeyAZJASSLTGVDFGP-SXXQQZPASA-N
MW781.89 g/mol
LogP5.55
Rot. Bonds8

About (9S,12S,15S)-9-benzamido-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

(9S,12S,15S)-9-benzamido-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 138550308) has the molecular formula C46H44FN5O6 and a molecular weight of 781.89 g/mol. Its IUPAC name is (9S,12S,15S)-9-benzamido-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(9S,12S,15S)-9-benzamido-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 CID138550308
Molecular FormulaC46H44FN5O6
Molecular Weight781.89 g/mol
Exact Mass781.33
IUPAC Name(9S,12S,15S)-9-benzamido-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=C(N[C@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)NC1=O)c1ccccc1
InChIInChI=1S/C46H44FN5O6/c47-37-18-8-7-16-34(37)29-48-44(55)38-26-30-20-22-35(23-21-30)58-36-17-9-11-31(25-36)27-39(49-43(54)33-14-5-2-6-15-33)45(56)51-40(46(57)50-38)28-42(53)52-24-10-19-41(52)32-12-3-1-4-13-32/h1-9,11-18,20-23,25,38-41H,10,19,24,26-29H2,(H,48,55)(H,49,54)(H,50,57)(H,51,56)/t38-,39-,40-,41+/m0/s1
InChIKeyAZJASSLTGVDFGP-SXXQQZPASA-N
XLogP5.55
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.89
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (9S,12S,15S)-9-benzamido-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 (9S,12S,15S)-9-benzamido-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 (9S,12S,15S)-9-benzamido-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 138550308) is (9S,12S,15S)-9-benzamido-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 (9S,12S,15S)-9-benzamido-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 (9S,12S,15S)-9-benzamido-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=C(N[C@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)NC1=O)c1ccccc1.
What is the InChIKey of (9S,12S,15S)-9-benzamido-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 AZJASSLTGVDFGP-SXXQQZPASA-N. The full InChI is InChI=1S/C46H44FN5O6/c47-37-18-8-7-16-34(37)29-48-44(55)38-26-30-20-22-35(23-21-30)58-36-17-9-11-31(25-36)27-39(49-43(54)33-14-5-2-6-15-33)45(56)51-40(46(57)50-38)28-42(53)52-24-10-19-41(52)32-12-3-1-4-13-32/h1-9,11-18,20-23,25,38-41H,10,19,24,26-29H2,(H,48,55)(H,49,54)(H,50,57)(H,51,56)/t38-,39-,40-,41+/m0/s1.
What are the key properties of (9S,12S,15S)-9-benzamido-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?
(9S,12S,15S)-9-benzamido-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 781.89 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-9-benzamido-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 138550308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).