7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one

C21H22ClN3O — CID 13450639

IUPAC7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H22ClN3O/c1-24-11-9-17(10-12-24)25-19-8-7-16(22)13-18(19)21(23-14-20(25)26)15-5-3-2-4-6-15/h2-8,13,17H,9-12,14H2,1H3
InChIKeyFHURWXNLPDKSPT-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.62
Rot. Bonds2

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

7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 13450639) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID13450639
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H22ClN3O/c1-24-11-9-17(10-12-24)25-19-8-7-16(22)13-18(19)21(23-14-20(25)26)15-5-3-2-4-6-15/h2-8,13,17H,9-12,14H2,1H3
InChIKeyFHURWXNLPDKSPT-UHFFFAOYSA-N
XLogP3.62
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 13450639) is 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1CCC(N2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)CC1.
What is the InChIKey of 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is FHURWXNLPDKSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-24-11-9-17(10-12-24)25-19-8-7-16(22)13-18(19)21(23-14-20(25)26)15-5-3-2-4-6-15/h2-8,13,17H,9-12,14H2,1H3.
What are the key properties of 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 367.88 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).