7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C20H22ClN3O — CID 14194

IUPAC7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN(C)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN3O/c1-23(2)11-6-12-24-18-10-9-16(21)13-17(18)20(22-14-19(24)25)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyNUYBDBWVWLROHV-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.48
Rot. Bonds5

About 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 14194) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID14194
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN(C)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN3O/c1-23(2)11-6-12-24-18-10-9-16(21)13-17(18)20(22-14-19(24)25)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyNUYBDBWVWLROHV-UHFFFAOYSA-N
XLogP3.48
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 14194) is 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is CN(C)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is NUYBDBWVWLROHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-23(2)11-6-12-24-18-10-9-16(21)13-17(18)20(22-14-19(24)25)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3.
What are the key properties of 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 355.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 14194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).