(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C25H34F2N4O2 — CID 58054250

IUPAC(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CN(C)CC(C)(C)C2)C(C)(C)C
InChIInChI=1S/C25H34F2N4O2/c1-24(2,3)16(23(33)28-6)11-20(32)21-19-12-30(7)13-25(4,5)14-31(19)22(29-21)15-8-9-17(26)18(27)10-15/h8-10,16H,11-14H2,1-7H3,(H,28,33)/t16-/m1/s1
InChIKeyGIHAISOJFZYAIT-MRXNPFEDSA-N
MW460.57 g/mol
LogP4.28
Rot. Bonds5

About (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58054250) has the molecular formula C25H34F2N4O2 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58054250
Molecular FormulaC25H34F2N4O2
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CN(C)CC(C)(C)C2)C(C)(C)C
InChIInChI=1S/C25H34F2N4O2/c1-24(2,3)16(23(33)28-6)11-20(32)21-19-12-30(7)13-25(4,5)14-31(19)22(29-21)15-8-9-17(26)18(27)10-15/h8-10,16H,11-14H2,1-7H3,(H,28,33)/t16-/m1/s1
InChIKeyGIHAISOJFZYAIT-MRXNPFEDSA-N
XLogP4.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58054250) is (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CN(C)CC(C)(C)C2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is GIHAISOJFZYAIT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H34F2N4O2/c1-24(2,3)16(23(33)28-6)11-20(32)21-19-12-30(7)13-25(4,5)14-31(19)22(29-21)15-8-9-17(26)18(27)10-15/h8-10,16H,11-14H2,1-7H3,(H,28,33)/t16-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 460.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58054250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).