(3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione

C22H20ClN3O2 — CID 118988475

IUPAC(3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)C2=C(Cl)CCC=C21
InChIInChI=1S/C22H20ClN3O2/c1-26-19-4-2-3-17(23)20(19)21(27)25-18(22(26)28)13-14-5-7-15(8-6-14)16-9-11-24-12-10-16/h4-12,18H,2-3,13H2,1H3,(H,25,27)/t18-/m1/s1
InChIKeyUNQFLSVFOAWMOQ-GOSISDBHSA-N
MW393.87 g/mol
LogP3.42
Rot. Bonds3

About (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione

(3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione (PubChem CID 118988475) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione
PubChem CID118988475
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)C2=C(Cl)CCC=C21
InChIInChI=1S/C22H20ClN3O2/c1-26-19-4-2-3-17(23)20(19)21(27)25-18(22(26)28)13-14-5-7-15(8-6-14)16-9-11-24-12-10-16/h4-12,18H,2-3,13H2,1H3,(H,25,27)/t18-/m1/s1
InChIKeyUNQFLSVFOAWMOQ-GOSISDBHSA-N
XLogP3.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione (CID 118988475) is (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)C2=C(Cl)CCC=C21.
What is the InChIKey of (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is UNQFLSVFOAWMOQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-26-19-4-2-3-17(23)20(19)21(27)25-18(22(26)28)13-14-5-7-15(8-6-14)16-9-11-24-12-10-16/h4-12,18H,2-3,13H2,1H3,(H,25,27)/t18-/m1/s1.
What are the key properties of (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione?
(3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 393.87 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-1-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-3,4,7,8-tetrahydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 118988475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).