2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C29H33Cl2N3O2 — CID 5059274

IUPAC2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCCC(C)C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C29H33Cl2N3O2/c1-3-19(2)27-29(36)34(18-26(35)32-16-15-20-9-5-4-6-10-20)25-14-13-21(30)17-23(25)28(33-27)22-11-7-8-12-24(22)31/h7-9,11-14,17,19,27H,3-6,10,15-16,18H2,1-2H3,(H,32,35)
InChIKeySXPABKBDBGSNBV-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.60
Rot. Bonds8

About 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 5059274) has the molecular formula C29H33Cl2N3O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID5059274
Molecular FormulaC29H33Cl2N3O2
Molecular Weight526.51 g/mol
Exact Mass525.19
IUPAC Name2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCCC(C)C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C29H33Cl2N3O2/c1-3-19(2)27-29(36)34(18-26(35)32-16-15-20-9-5-4-6-10-20)25-14-13-21(30)17-23(25)28(33-27)22-11-7-8-12-24(22)31/h7-9,11-14,17,19,27H,3-6,10,15-16,18H2,1-2H3,(H,32,35)
InChIKeySXPABKBDBGSNBV-UHFFFAOYSA-N
XLogP6.60
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 5059274) is 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CCC(C)C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(=O)NCCC2=CCCCC2)C1=O.
What is the InChIKey of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is SXPABKBDBGSNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2/c1-3-19(2)27-29(36)34(18-26(35)32-16-15-20-9-5-4-6-10-20)25-14-13-21(30)17-23(25)28(33-27)22-11-7-8-12-24(22)31/h7-9,11-14,17,19,27H,3-6,10,15-16,18H2,1-2H3,(H,32,35).
What are the key properties of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 526.51 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 5059274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).