2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate

C33H37ClF3N3O4 — CID 123201699

IUPAC2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
SMILESCC(C)COC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C33H37ClF3N3O4/c1-18(2)17-44-32(43)26(16-19-6-7-19)24(14-15-33(35,36)37)30(41)40-29-31(42)39-28-23(20-8-9-20)4-3-5-25(28)27(38-29)21-10-12-22(34)13-11-21/h3-5,10-13,18-20,24,26,29H,6-9,14-17H2,1-2H3,(H,39,42)(H,40,41)
InChIKeyNEONDTDDXLPZBO-UHFFFAOYSA-N
MW632.12 g/mol
LogP7.02
Rot. Bonds12

About 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate

2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate (PubChem CID 123201699) has the molecular formula C33H37ClF3N3O4 and a molecular weight of 632.12 g/mol. Its IUPAC name is 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
PubChem CID123201699
Molecular FormulaC33H37ClF3N3O4
Molecular Weight632.12 g/mol
Exact Mass631.24
IUPAC Name2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
SMILESCC(C)COC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C33H37ClF3N3O4/c1-18(2)17-44-32(43)26(16-19-6-7-19)24(14-15-33(35,36)37)30(41)40-29-31(42)39-28-23(20-8-9-20)4-3-5-25(28)27(38-29)21-10-12-22(34)13-11-21/h3-5,10-13,18-20,24,26,29H,6-9,14-17H2,1-2H3,(H,39,42)(H,40,41)
InChIKeyNEONDTDDXLPZBO-UHFFFAOYSA-N
XLogP7.02
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The IUPAC name of 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate (CID 123201699) is 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate.
What is the SMILES notation for 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The canonical SMILES for 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate is CC(C)COC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O.
What is the InChIKey of 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The InChIKey is NEONDTDDXLPZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N3O4/c1-18(2)17-44-32(43)26(16-19-6-7-19)24(14-15-33(35,36)37)30(41)40-29-31(42)39-28-23(20-8-9-20)4-3-5-25(28)27(38-29)21-10-12-22(34)13-11-21/h3-5,10-13,18-20,24,26,29H,6-9,14-17H2,1-2H3,(H,39,42)(H,40,41).
What are the key properties of 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate has a molecular weight of 632.12 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate is sourced from PubChem (CID 123201699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).