7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one

C21H22ClN3O2 — CID 19991646

IUPAC7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.CN1CCCC1=O
InChIInChI=1S/C16H13ClN2O.C5H9NO/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-6-4-2-3-5(6)7/h2-9H,10H2,1H3;2-4H2,1H3
InChIKeyCDIOOABUPIFXCP-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.39
Rot. Bonds1

About 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one (PubChem CID 19991646) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
PubChem CID19991646
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.CN1CCCC1=O
InChIInChI=1S/C16H13ClN2O.C5H9NO/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-6-4-2-3-5(6)7/h2-9H,10H2,1H3;2-4H2,1H3
InChIKeyCDIOOABUPIFXCP-UHFFFAOYSA-N
XLogP3.39
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one (CID 19991646) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one is CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.CN1CCCC1=O.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one?
The InChIKey is CDIOOABUPIFXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O.C5H9NO/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-6-4-2-3-5(6)7/h2-9H,10H2,1H3;2-4H2,1H3.
What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one?
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one has a molecular weight of 383.88 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one is sourced from PubChem (CID 19991646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).