(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide

C30H29F2N3O3 — CID 69212964

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)[C@H](c2ccccc2)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C30H29F2N3O3/c1-19(33-27(36)17-20-15-23(31)18-24(32)16-20)29(37)34-28-25(21-9-5-3-6-10-21)13-14-26(35(2)30(28)38)22-11-7-4-8-12-22/h3-16,18-19,25-26,28H,17H2,1-2H3,(H,33,36)(H,34,37)/t19-,25+,26-,28-/m0/s1
InChIKeyYPMRQLJFVIGVFE-SOBDBLMYSA-N
MW517.58 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide (PubChem CID 69212964) has the molecular formula C30H29F2N3O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
PubChem CID69212964
Molecular FormulaC30H29F2N3O3
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)[C@H](c2ccccc2)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C30H29F2N3O3/c1-19(33-27(36)17-20-15-23(31)18-24(32)16-20)29(37)34-28-25(21-9-5-3-6-10-21)13-14-26(35(2)30(28)38)22-11-7-4-8-12-22/h3-16,18-19,25-26,28H,17H2,1-2H3,(H,33,36)(H,34,37)/t19-,25+,26-,28-/m0/s1
InChIKeyYPMRQLJFVIGVFE-SOBDBLMYSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide (CID 69212964) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)[C@H](c2ccccc2)C=C[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
The InChIKey is YPMRQLJFVIGVFE-SOBDBLMYSA-N. The full InChI is InChI=1S/C30H29F2N3O3/c1-19(33-27(36)17-20-15-23(31)18-24(32)16-20)29(37)34-28-25(21-9-5-3-6-10-21)13-14-26(35(2)30(28)38)22-11-7-4-8-12-22/h3-16,18-19,25-26,28H,17H2,1-2H3,(H,33,36)(H,34,37)/t19-,25+,26-,28-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide has a molecular weight of 517.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide is sourced from PubChem (CID 69212964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).