7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one

C16H17ClN2O — CID 25215

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IUPAC7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
InChIKeyIQWYAQCHYZHJOS-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.61
Rot. Bonds1

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

7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 25215) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID25215
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
InChIKeyIQWYAQCHYZHJOS-UHFFFAOYSA-N
XLogP3.61
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diazepam
CID 3016
Nordiazepam
CID 2997
Flurazepam
CID 3393
Delorazepam
CID 17925
Lormetazepam
CID 13314
Ro 5-4864
CID 1688
Prazepam
CID 4890
Temazepam
CID 5391
Desalkylflurazepam
CID 4540
Halazepam
CID 31640
Medazepam
CID 4041
Pinazepam
CID 40391

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 25215) is 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is IQWYAQCHYZHJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3.
What are the key properties of 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 288.78 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 25215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).