(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C24H33FN4O2 — CID 58135602

IUPAC(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(C)c2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C24H33FN4O2/c1-15-12-16(8-9-18(15)25)22-27-21(19-14-28(6)10-7-11-29(19)22)20(30)13-17(23(31)26-5)24(2,3)4/h8-9,12,17H,7,10-11,13-14H2,1-6H3,(H,26,31)/t17-/m1/s1
InChIKeyOTIAMEMWUWTHLE-QGZVFWFLSA-N
MW428.55 g/mol
LogP3.81
Rot. Bonds5

About (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58135602) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58135602
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(C)c2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C24H33FN4O2/c1-15-12-16(8-9-18(15)25)22-27-21(19-14-28(6)10-7-11-29(19)22)20(30)13-17(23(31)26-5)24(2,3)4/h8-9,12,17H,7,10-11,13-14H2,1-6H3,(H,26,31)/t17-/m1/s1
InChIKeyOTIAMEMWUWTHLE-QGZVFWFLSA-N
XLogP3.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[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-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58135602) is (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[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(C)c2)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is OTIAMEMWUWTHLE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-15-12-16(8-9-18(15)25)22-27-21(19-14-28(6)10-7-11-29(19)22)20(30)13-17(23(31)26-5)24(2,3)4/h8-9,12,17H,7,10-11,13-14H2,1-6H3,(H,26,31)/t17-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 428.55 g/mol, XLogP of 3.81, 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-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58135602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).