3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one

C27H34FN3O3 — CID 70088161

IUPAC3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one
SMILESCCCC[C@H](O)[C@@H](CC(C)C)C(=O)C1(N)N=C(c2ccc(F)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H34FN3O3/c1-5-6-11-23(32)21(16-17(2)3)25(33)27(29)26(34)31(4)22-10-8-7-9-20(22)24(30-27)18-12-14-19(28)15-13-18/h7-10,12-15,17,21,23,32H,5-6,11,16,29H2,1-4H3/t21-,23+,27?/m1/s1
InChIKeyUPVODKQKDYXRMA-VZLBMEDKSA-N
MW467.59 g/mol
LogP4.08
Rot. Bonds9

About 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one

3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one (PubChem CID 70088161) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one
PubChem CID70088161
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one
SMILESCCCC[C@H](O)[C@@H](CC(C)C)C(=O)C1(N)N=C(c2ccc(F)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H34FN3O3/c1-5-6-11-23(32)21(16-17(2)3)25(33)27(29)26(34)31(4)22-10-8-7-9-20(22)24(30-27)18-12-14-19(28)15-13-18/h7-10,12-15,17,21,23,32H,5-6,11,16,29H2,1-4H3/t21-,23+,27?/m1/s1
InChIKeyUPVODKQKDYXRMA-VZLBMEDKSA-N
XLogP4.08
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one (CID 70088161) is 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one is CCCC[C@H](O)[C@@H](CC(C)C)C(=O)C1(N)N=C(c2ccc(F)cc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
The InChIKey is UPVODKQKDYXRMA-VZLBMEDKSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-5-6-11-23(32)21(16-17(2)3)25(33)27(29)26(34)31(4)22-10-8-7-9-20(22)24(30-27)18-12-14-19(28)15-13-18/h7-10,12-15,17,21,23,32H,5-6,11,16,29H2,1-4H3/t21-,23+,27?/m1/s1.
What are the key properties of 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one has a molecular weight of 467.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70088161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).