(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide

C22H27F2N3O2 — CID 58054318

IUPAC(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide
SMILESCC[C@H](C)C(CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(N)=O
InChIInChI=1S/C22H27F2N3O2/c1-3-13(2)15(21(25)29)12-19(28)20-18-7-5-4-6-10-27(18)22(26-20)14-8-9-16(23)17(24)11-14/h8-9,11,13,15H,3-7,10,12H2,1-2H3,(H2,25,29)/t13-,15?/m0/s1
InChIKeyXMZXRRARFSCGIJ-CFMCSPIPSA-N
MW403.47 g/mol
LogP4.28
Rot. Bonds7

About (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide

(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide (PubChem CID 58054318) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide
PubChem CID58054318
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide
SMILESCC[C@H](C)C(CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(N)=O
InChIInChI=1S/C22H27F2N3O2/c1-3-13(2)15(21(25)29)12-19(28)20-18-7-5-4-6-10-27(18)22(26-20)14-8-9-16(23)17(24)11-14/h8-9,11,13,15H,3-7,10,12H2,1-2H3,(H2,25,29)/t13-,15?/m0/s1
InChIKeyXMZXRRARFSCGIJ-CFMCSPIPSA-N
XLogP4.28
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide (CID 58054318) is (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide is CC[C@H](C)C(CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(N)=O.
What is the InChIKey of (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide?
The InChIKey is XMZXRRARFSCGIJ-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-3-13(2)15(21(25)29)12-19(28)20-18-7-5-4-6-10-27(18)22(26-20)14-8-9-16(23)17(24)11-14/h8-9,11,13,15H,3-7,10,12H2,1-2H3,(H2,25,29)/t13-,15?/m0/s1.
What are the key properties of (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide?
(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide has a molecular weight of 403.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 58054318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).