7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C22H18ClN3O2 — CID 11962154

IUPAC7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Cc2ccc(-c3ccncc3)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H18ClN3O2/c1-26-20-7-6-17(23)13-18(20)21(27)25-19(22(26)28)12-14-2-4-15(5-3-14)16-8-10-24-11-9-16/h2-11,13,19H,12H2,1H3,(H,25,27)
InChIKeySWCCSBOPPYKDCE-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.72
Rot. Bonds3

About 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 11962154) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID11962154
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Cc2ccc(-c3ccncc3)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H18ClN3O2/c1-26-20-7-6-17(23)13-18(20)21(27)25-19(22(26)28)12-14-2-4-15(5-3-14)16-8-10-24-11-9-16/h2-11,13,19H,12H2,1H3,(H,25,27)
InChIKeySWCCSBOPPYKDCE-UHFFFAOYSA-N
XLogP3.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 11962154) is 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)C(Cc2ccc(-c3ccncc3)cc2)NC(=O)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is SWCCSBOPPYKDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-26-20-7-6-17(23)13-18(20)21(27)25-19(22(26)28)12-14-2-4-15(5-3-14)16-8-10-24-11-9-16/h2-11,13,19H,12H2,1H3,(H,25,27).
What are the key properties of 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 391.86 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 11962154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).