(2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C28H31F2N3O3 — CID 69208684

IUPAC(2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@@H](C(N)=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1CC=C[C@@H](c2ccccc2)N(C2CCCC2)C1=O
InChIInChI=1S/C28H31F2N3O3/c1-18(27(31)35)32(26(34)16-19-14-21(29)17-22(30)15-19)25-13-7-12-24(20-8-3-2-4-9-20)33(28(25)36)23-10-5-6-11-23/h2-4,7-9,12,14-15,17-18,23-25H,5-6,10-11,13,16H2,1H3,(H2,31,35)/t18-,24-,25-/m0/s1
InChIKeyUABLOXBAAATOEY-WDNCENIBSA-N
MW495.57 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide

(2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 69208684) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID69208684
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@@H](C(N)=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1CC=C[C@@H](c2ccccc2)N(C2CCCC2)C1=O
InChIInChI=1S/C28H31F2N3O3/c1-18(27(31)35)32(26(34)16-19-14-21(29)17-22(30)15-19)25-13-7-12-24(20-8-3-2-4-9-20)33(28(25)36)23-10-5-6-11-23/h2-4,7-9,12,14-15,17-18,23-25H,5-6,10-11,13,16H2,1H3,(H2,31,35)/t18-,24-,25-/m0/s1
InChIKeyUABLOXBAAATOEY-WDNCENIBSA-N
XLogP4.05
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
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-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 69208684) is (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide is C[C@@H](C(N)=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1CC=C[C@@H](c2ccccc2)N(C2CCCC2)C1=O.
What is the InChIKey of (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The InChIKey is UABLOXBAAATOEY-WDNCENIBSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-18(27(31)35)32(26(34)16-19-14-21(29)17-22(30)15-19)25-13-7-12-24(20-8-3-2-4-9-20)33(28(25)36)23-10-5-6-11-23/h2-4,7-9,12,14-15,17-18,23-25H,5-6,10-11,13,16H2,1H3,(H2,31,35)/t18-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
(2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 495.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,6S)-1-cyclopentyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]-[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 69208684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).