7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one

C20H19ClFN3O — CID 13336283

IUPAC7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C1CCNCC1
InChIInChI=1S/C20H19ClFN3O/c21-13-5-6-18-16(11-13)20(15-3-1-2-4-17(15)22)24-12-19(26)25(18)14-7-9-23-10-8-14/h1-6,11,14,23H,7-10,12H2
InChIKeyWTKILVRWQIDUGP-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.42
Rot. Bonds2

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

7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 13336283) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
PubChem CID13336283
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C1CCNCC1
InChIInChI=1S/C20H19ClFN3O/c21-13-5-6-18-16(11-13)20(15-3-1-2-4-17(15)22)24-12-19(26)25(18)14-7-9-23-10-8-14/h1-6,11,14,23H,7-10,12H2
InChIKeyWTKILVRWQIDUGP-UHFFFAOYSA-N
XLogP3.42
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (CID 13336283) is 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C1CCNCC1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is WTKILVRWQIDUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c21-13-5-6-18-16(11-13)20(15-3-1-2-4-17(15)22)24-12-19(26)25(18)14-7-9-23-10-8-14/h1-6,11,14,23H,7-10,12H2.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 371.84 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13336283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).