7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one

C20H20ClN3O — CID 13336287

IUPAC7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C1CCNCC1
InChIInChI=1S/C20H20ClN3O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16/h1-7,12,16,22H,8-11,13H2
InChIKeyAIOGASHRXVAQQC-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.28
Rot. Bonds2

About 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one

7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 13336287) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
PubChem CID13336287
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C1CCNCC1
InChIInChI=1S/C20H20ClN3O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16/h1-7,12,16,22H,8-11,13H2
InChIKeyAIOGASHRXVAQQC-UHFFFAOYSA-N
XLogP3.28
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (CID 13336287) is 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C1CCNCC1.
What is the InChIKey of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is AIOGASHRXVAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16/h1-7,12,16,22H,8-11,13H2.
What are the key properties of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 353.85 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13336287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).