4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid

C24H32FN5O4 — CID 68920798

IUPAC4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(C(=O)O)c(C)c2F)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C24H32FN5O4/c1-13-14(23(33)34)8-9-15(17(13)25)20-27-18(16-12-29(6)10-7-11-30(16)20)21(31)28-19(22(32)26-5)24(2,3)4/h8-9,19H,7,10-12H2,1-6H3,(H,26,32)(H,28,31)(H,33,34)/t19-/m1/s1
InChIKeyACUJDCZRQQFISS-LJQANCHMSA-N
MW473.55 g/mol
LogP2.42
Rot. Bonds5

About 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid

4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid (PubChem CID 68920798) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid
PubChem CID68920798
Molecular FormulaC24H32FN5O4
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Name4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(C(=O)O)c(C)c2F)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C24H32FN5O4/c1-13-14(23(33)34)8-9-15(17(13)25)20-27-18(16-12-29(6)10-7-11-30(16)20)21(31)28-19(22(32)26-5)24(2,3)4/h8-9,19H,7,10-12H2,1-6H3,(H,26,32)(H,28,31)(H,33,34)/t19-/m1/s1
InChIKeyACUJDCZRQQFISS-LJQANCHMSA-N
XLogP2.42
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid (CID 68920798) is 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid is CNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(C(=O)O)c(C)c2F)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid?
The InChIKey is ACUJDCZRQQFISS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-13-14(23(33)34)8-9-15(17(13)25)20-27-18(16-12-29(6)10-7-11-30(16)20)21(31)28-19(22(32)26-5)24(2,3)4/h8-9,19H,7,10-12H2,1-6H3,(H,26,32)(H,28,31)(H,33,34)/t19-/m1/s1.
What are the key properties of 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid?
4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid has a molecular weight of 473.55 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-3-yl]-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 68920798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).