(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide

C24H32FN3O2 — CID 58054253

IUPAC(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide
SMILESCC(C)(C)[C@H](CC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C(=O)NCCF
InChIInChI=1S/C24H32FN3O2/c1-24(2,3)18(23(30)26-14-13-25)16-20(29)21-19-12-8-5-9-15-28(19)22(27-21)17-10-6-4-7-11-17/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,26,30)/t18-/m1/s1
InChIKeySJOBDXZFXJDTAD-GOSISDBHSA-N
MW413.54 g/mol
LogP4.60
Rot. Bonds7

About (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide

(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide (PubChem CID 58054253) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide
PubChem CID58054253
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide
SMILESCC(C)(C)[C@H](CC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C(=O)NCCF
InChIInChI=1S/C24H32FN3O2/c1-24(2,3)18(23(30)26-14-13-25)16-20(29)21-19-12-8-5-9-15-28(19)22(27-21)17-10-6-4-7-11-17/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,26,30)/t18-/m1/s1
InChIKeySJOBDXZFXJDTAD-GOSISDBHSA-N
XLogP4.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide?
The IUPAC name of (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide (CID 58054253) is (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide?
The canonical SMILES for (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide is CC(C)(C)[C@H](CC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C(=O)NCCF.
What is the InChIKey of (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide?
The InChIKey is SJOBDXZFXJDTAD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-24(2,3)18(23(30)26-14-13-25)16-20(29)21-19-12-8-5-9-15-28(19)22(27-21)17-10-6-4-7-11-17/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,26,30)/t18-/m1/s1.
What are the key properties of (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide?
(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide has a molecular weight of 413.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide is sourced from PubChem (CID 58054253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).