8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile

C15H13BrN4 — CID 3071168

IUPAC8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile
SMILESN#CC1CC(c2ccccc2)Nc2ncc(Br)cc2N1
InChIInChI=1S/C15H13BrN4/c16-11-6-14-15(18-9-11)20-13(7-12(8-17)19-14)10-4-2-1-3-5-10/h1-6,9,12-13,19H,7H2,(H,18,20)
InChIKeyFZMPSYUCSLPYJG-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.71
Rot. Bonds1

About 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile

8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile (PubChem CID 3071168) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile
PubChem CID3071168
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile
SMILESN#CC1CC(c2ccccc2)Nc2ncc(Br)cc2N1
InChIInChI=1S/C15H13BrN4/c16-11-6-14-15(18-9-11)20-13(7-12(8-17)19-14)10-4-2-1-3-5-10/h1-6,9,12-13,19H,7H2,(H,18,20)
InChIKeyFZMPSYUCSLPYJG-UHFFFAOYSA-N
XLogP3.71
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile?
The IUPAC name of 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile (CID 3071168) is 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile is N#CC1CC(c2ccccc2)Nc2ncc(Br)cc2N1.
What is the InChIKey of 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile?
The InChIKey is FZMPSYUCSLPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c16-11-6-14-15(18-9-11)20-13(7-12(8-17)19-14)10-4-2-1-3-5-10/h1-6,9,12-13,19H,7H2,(H,18,20).
What are the key properties of 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile?
8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile has a molecular weight of 329.20 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 3071168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).