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

C30H32BrClF3N3O4 — CID 123566674

IUPAC2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-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(Br)c2NC1=O
InChIInChI=1S/C30H32BrClF3N3O4/c1-16(2)15-42-29(41)22(14-17-6-7-17)20(12-13-30(33,34)35)27(39)38-26-28(40)37-25-21(4-3-5-23(25)31)24(36-26)18-8-10-19(32)11-9-18/h3-5,8-11,16-17,20,22,26H,6-7,12-15H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyLNTJSVLZAPJTFV-UHFFFAOYSA-N
MW670.95 g/mol
LogP6.91
Rot. Bonds11

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

2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate (PubChem CID 123566674) has the molecular formula C30H32BrClF3N3O4 and a molecular weight of 670.95 g/mol. Its IUPAC name is 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
PubChem CID123566674
Molecular FormulaC30H32BrClF3N3O4
Molecular Weight670.95 g/mol
Exact Mass669.12
IUPAC Name2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-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(Br)c2NC1=O
InChIInChI=1S/C30H32BrClF3N3O4/c1-16(2)15-42-29(41)22(14-17-6-7-17)20(12-13-30(33,34)35)27(39)38-26-28(40)37-25-21(4-3-5-23(25)31)24(36-26)18-8-10-19(32)11-9-18/h3-5,8-11,16-17,20,22,26H,6-7,12-15H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyLNTJSVLZAPJTFV-UHFFFAOYSA-N
XLogP6.91
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The IUPAC name of 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate (CID 123566674) is 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-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-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The canonical SMILES for 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-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(Br)c2NC1=O.
What is the InChIKey of 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The InChIKey is LNTJSVLZAPJTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClF3N3O4/c1-16(2)15-42-29(41)22(14-17-6-7-17)20(12-13-30(33,34)35)27(39)38-26-28(40)37-25-21(4-3-5-23(25)31)24(36-26)18-8-10-19(32)11-9-18/h3-5,8-11,16-17,20,22,26H,6-7,12-15H2,1-2H3,(H,37,40)(H,38,39).
What are the key properties of 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate has a molecular weight of 670.95 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate is sourced from PubChem (CID 123566674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).