(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide

C24H25F2N3O3 — CID 87917926

IUPAC(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide
SMILESCN1C[C@H](c2ccccc2)C=C[C@H](NC(=O)[C@](C)(N)C(=O)Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C24H25F2N3O3/c1-24(27,21(30)12-15-10-18(25)13-19(26)11-15)23(32)28-20-9-8-17(14-29(2)22(20)31)16-6-4-3-5-7-16/h3-11,13,17,20H,12,14,27H2,1-2H3,(H,28,32)/t17-,20+,24-/m1/s1
InChIKeyXPUIUMRCHIRRDI-VWQFJMCTSA-N
MW441.48 g/mol
LogP2.09
Rot. Bonds6

About (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide

(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide (PubChem CID 87917926) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide
PubChem CID87917926
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide
SMILESCN1C[C@H](c2ccccc2)C=C[C@H](NC(=O)[C@](C)(N)C(=O)Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C24H25F2N3O3/c1-24(27,21(30)12-15-10-18(25)13-19(26)11-15)23(32)28-20-9-8-17(14-29(2)22(20)31)16-6-4-3-5-7-16/h3-11,13,17,20H,12,14,27H2,1-2H3,(H,28,32)/t17-,20+,24-/m1/s1
InChIKeyXPUIUMRCHIRRDI-VWQFJMCTSA-N
XLogP2.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide?
The IUPAC name of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide (CID 87917926) is (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide.
What is the SMILES notation for (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide?
The canonical SMILES for (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide is CN1C[C@H](c2ccccc2)C=C[C@H](NC(=O)[C@](C)(N)C(=O)Cc2cc(F)cc(F)c2)C1=O.
What is the InChIKey of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide?
The InChIKey is XPUIUMRCHIRRDI-VWQFJMCTSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-24(27,21(30)12-15-10-18(25)13-19(26)11-15)23(32)28-20-9-8-17(14-29(2)22(20)31)16-6-4-3-5-7-16/h3-11,13,17,20H,12,14,27H2,1-2H3,(H,28,32)/t17-,20+,24-/m1/s1.
What are the key properties of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide?
(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide has a molecular weight of 441.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide is sourced from PubChem (CID 87917926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).