4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine

C21H21N3 — CID 90761697

IUPAC4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1Cc2cc(-c3cccnc3)ccc2NCC1c1ccccc1
InChIInChI=1S/C21H21N3/c1-24-15-19-12-17(18-8-5-11-22-13-18)9-10-20(19)23-14-21(24)16-6-3-2-4-7-16/h2-13,21,23H,14-15H2,1H3
InChIKeyKAQXGQRNVUHREO-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.35
Rot. Bonds2

About 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine

4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 90761697) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID90761697
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1Cc2cc(-c3cccnc3)ccc2NCC1c1ccccc1
InChIInChI=1S/C21H21N3/c1-24-15-19-12-17(18-8-5-11-22-13-18)9-10-20(19)23-14-21(24)16-6-3-2-4-7-16/h2-13,21,23H,14-15H2,1H3
InChIKeyKAQXGQRNVUHREO-UHFFFAOYSA-N
XLogP4.35
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 90761697) is 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine is CN1Cc2cc(-c3cccnc3)ccc2NCC1c1ccccc1.
What is the InChIKey of 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is KAQXGQRNVUHREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-24-15-19-12-17(18-8-5-11-22-13-18)9-10-20(19)23-14-21(24)16-6-3-2-4-7-16/h2-13,21,23H,14-15H2,1H3.
What are the key properties of 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 315.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 90761697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).