7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one

C22H24ClN3O — CID 13997

IUPAC7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCCCC1
InChIInChI=1S/C22H24ClN3O/c23-18-9-10-20-19(15-18)22(17-7-3-1-4-8-17)24-16-21(27)26(20)14-13-25-11-5-2-6-12-25/h1,3-4,7-10,15H,2,5-6,11-14,16H2
InChIKeyNLHXADRVQRKKHG-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.01
Rot. Bonds4

About 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one

7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 13997) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID13997
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCCCC1
InChIInChI=1S/C22H24ClN3O/c23-18-9-10-20-19(15-18)22(17-7-3-1-4-8-17)24-16-21(27)26(20)14-13-25-11-5-2-6-12-25/h1,3-4,7-10,15H,2,5-6,11-14,16H2
InChIKeyNLHXADRVQRKKHG-UHFFFAOYSA-N
XLogP4.01
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one (CID 13997) is 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCCCC1.
What is the InChIKey of 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is NLHXADRVQRKKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c23-18-9-10-20-19(15-18)22(17-7-3-1-4-8-17)24-16-21(27)26(20)14-13-25-11-5-2-6-12-25/h1,3-4,7-10,15H,2,5-6,11-14,16H2.
What are the key properties of 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one?
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 381.91 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).