6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine

C18H17N3 — CID 70354057

IUPAC6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine
SMILESc1ccc(C2=NC3CCCN=C3Nc3ccccc32)cc1
InChIInChI=1S/C18H17N3/c1-2-7-13(8-3-1)17-14-9-4-5-10-15(14)21-18-16(20-17)11-6-12-19-18/h1-5,7-10,16H,6,11-12H2,(H,19,21)
InChIKeyOEMNPSFSPVWXMI-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.51
Rot. Bonds1

About 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine

6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine (PubChem CID 70354057) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine
PubChem CID70354057
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine
SMILESc1ccc(C2=NC3CCCN=C3Nc3ccccc32)cc1
InChIInChI=1S/C18H17N3/c1-2-7-13(8-3-1)17-14-9-4-5-10-15(14)21-18-16(20-17)11-6-12-19-18/h1-5,7-10,16H,6,11-12H2,(H,19,21)
InChIKeyOEMNPSFSPVWXMI-UHFFFAOYSA-N
XLogP3.51
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine?
The IUPAC name of 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine (CID 70354057) is 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine.
What is the SMILES notation for 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine?
The canonical SMILES for 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine is c1ccc(C2=NC3CCCN=C3Nc3ccccc32)cc1.
What is the InChIKey of 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine?
The InChIKey is OEMNPSFSPVWXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-2-7-13(8-3-1)17-14-9-4-5-10-15(14)21-18-16(20-17)11-6-12-19-18/h1-5,7-10,16H,6,11-12H2,(H,19,21).
What are the key properties of 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine?
6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine has a molecular weight of 275.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3,4,4a,11-tetrahydro-2H-pyrido[2,3-b][1,4]benzodiazepine is sourced from PubChem (CID 70354057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).