2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

C21H20N2 — CID 67270850

IUPAC2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESc1ccc(-c2cc3c(nc2-c2ccccc2)CCNCC3)cc1
InChIInChI=1S/C21H20N2/c1-3-7-16(8-4-1)19-15-18-11-13-22-14-12-20(18)23-21(19)17-9-5-2-6-10-17/h1-10,15,22H,11-14H2
InChIKeyIIXLEXBBRMQTJR-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.10
Rot. Bonds2

About 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (PubChem CID 67270850) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.

Molecular Properties

Compound Name2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
PubChem CID67270850
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESc1ccc(-c2cc3c(nc2-c2ccccc2)CCNCC3)cc1
InChIInChI=1S/C21H20N2/c1-3-7-16(8-4-1)19-15-18-11-13-22-14-12-20(18)23-21(19)17-9-5-2-6-10-17/h1-10,15,22H,11-14H2
InChIKeyIIXLEXBBRMQTJR-UHFFFAOYSA-N
XLogP4.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The IUPAC name of 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (CID 67270850) is 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.
What is the SMILES notation for 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The canonical SMILES for 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is c1ccc(-c2cc3c(nc2-c2ccccc2)CCNCC3)cc1.
What is the InChIKey of 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The InChIKey is IIXLEXBBRMQTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-3-7-16(8-4-1)19-15-18-11-13-22-14-12-20(18)23-21(19)17-9-5-2-6-10-17/h1-10,15,22H,11-14H2.
What are the key properties of 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine has a molecular weight of 300.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is sourced from PubChem (CID 67270850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).