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

C29H29ClFN3O2 — CID 4076202

IUPAC2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCCC(C)C1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CC(=O)Nc2cccc(C)c2C)C1=O
InChIInChI=1S/C29H29ClFN3O2/c1-5-17(2)27-29(36)34(16-26(35)32-24-12-8-9-18(3)19(24)4)25-14-13-20(30)15-22(25)28(33-27)21-10-6-7-11-23(21)31/h6-15,17,27H,5,16H2,1-4H3,(H,32,35)
InChIKeyFGPIWIUAEFETBL-UHFFFAOYSA-N
MW506.02 g/mol
LogP6.33
Rot. Bonds6

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

2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 4076202) has the molecular formula C29H29ClFN3O2 and a molecular weight of 506.02 g/mol. Its IUPAC name is 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID4076202
Molecular FormulaC29H29ClFN3O2
Molecular Weight506.02 g/mol
Exact Mass505.19
IUPAC Name2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCCC(C)C1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CC(=O)Nc2cccc(C)c2C)C1=O
InChIInChI=1S/C29H29ClFN3O2/c1-5-17(2)27-29(36)34(16-26(35)32-24-12-8-9-18(3)19(24)4)25-14-13-20(30)15-22(25)28(33-27)21-10-6-7-11-23(21)31/h6-15,17,27H,5,16H2,1-4H3,(H,32,35)
InChIKeyFGPIWIUAEFETBL-UHFFFAOYSA-N
XLogP6.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 20854335
2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 92660854
2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide
CID 3546223
2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 15994491
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 15993350
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
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dimethylphenyl)acetamide
CID 113201524
3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3458256
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide
CID 169181090
3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide
CID 169181132
2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(2-methylphenyl)acetamide
CID 46354107

Frequently Asked Questions

What is the IUPAC name of 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 4076202) is 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide is CCC(C)C1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CC(=O)Nc2cccc(C)c2C)C1=O.
What is the InChIKey of 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is FGPIWIUAEFETBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2/c1-5-17(2)27-29(36)34(16-26(35)32-24-12-8-9-18(3)19(24)4)25-14-13-20(30)15-22(25)28(33-27)21-10-6-7-11-23(21)31/h6-15,17,27H,5,16H2,1-4H3,(H,32,35).
What are the key properties of 2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 506.02 g/mol, XLogP of 6.33, 6 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-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 4076202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).