3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide

C25H21Cl2N3O2 — CID 10528189

IUPAC3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCC(C)N1C(=O)[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21Cl2N3O2/c1-15(2)30-21-11-7-6-10-20(21)22(16-8-4-3-5-9-16)28-23(25(30)32)29-24(31)17-12-18(26)14-19(27)13-17/h3-15,23H,1-2H3,(H,29,31)/t23-/m1/s1
InChIKeyVONNJQHQUMKPLP-HSZRJFAPSA-N
MW466.37 g/mol
LogP5.34
Rot. Bonds4

About 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide

3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 10528189) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide
PubChem CID10528189
Molecular FormulaC25H21Cl2N3O2
Molecular Weight466.37 g/mol
Exact Mass465.10
IUPAC Name3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCC(C)N1C(=O)[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21Cl2N3O2/c1-15(2)30-21-11-7-6-10-20(21)22(16-8-4-3-5-9-16)28-23(25(30)32)29-24(31)17-12-18(26)14-19(27)13-17/h3-15,23H,1-2H3,(H,29,31)/t23-/m1/s1
InChIKeyVONNJQHQUMKPLP-HSZRJFAPSA-N
XLogP5.34
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide (CID 10528189) is 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide is CC(C)N1C(=O)[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is VONNJQHQUMKPLP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-15(2)30-21-11-7-6-10-20(21)22(16-8-4-3-5-9-16)28-23(25(30)32)29-24(31)17-12-18(26)14-19(27)13-17/h3-15,23H,1-2H3,(H,29,31)/t23-/m1/s1.
What are the key properties of 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide?
3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 466.37 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3S)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 10528189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).