N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide

C23H25Cl2N3O2 — CID 18969012

IUPACN-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(Cl)cc2Cl)N=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C23H25Cl2N3O2/c1-23(2,3)20-16-7-5-6-8-18(16)28(4)22(30)21(27-20)26-19(29)12-10-14-9-11-15(24)13-17(14)25/h5-9,11,13,21H,10,12H2,1-4H3,(H,26,29)
InChIKeyQLUMIKWSBWDPIR-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.88
Rot. Bonds4

About N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide

N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide (PubChem CID 18969012) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide
PubChem CID18969012
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC NameN-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(Cl)cc2Cl)N=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C23H25Cl2N3O2/c1-23(2,3)20-16-7-5-6-8-18(16)28(4)22(30)21(27-20)26-19(29)12-10-14-9-11-15(24)13-17(14)25/h5-9,11,13,21H,10,12H2,1-4H3,(H,26,29)
InChIKeyQLUMIKWSBWDPIR-UHFFFAOYSA-N
XLogP4.88
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide
CID 54083697
4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 101218647
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 101218657
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
CID 21024985
2-(2,4-dichlorophenyl)-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)acetamide
CID 19045846
(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346736
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)ethyl]thiourea
CID 59714358
1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812394
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 18969043

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide?
The IUPAC name of N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide (CID 18969012) is N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide is CN1C(=O)C(NC(=O)CCc2ccc(Cl)cc2Cl)N=C(C(C)(C)C)c2ccccc21.
What is the InChIKey of N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide?
The InChIKey is QLUMIKWSBWDPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-23(2,3)20-16-7-5-6-8-18(16)28(4)22(30)21(27-20)26-19(29)12-10-14-9-11-15(24)13-17(14)25/h5-9,11,13,21H,10,12H2,1-4H3,(H,26,29).
What are the key properties of N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide?
N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide has a molecular weight of 446.38 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 18969012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).