9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine

C20H22N2 — CID 173099993

IUPAC9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine
SMILESC1=CCN2CCCCC(C3=CC=CN4C=CC=CC4=C3)C2=C1
InChIInChI=1S/C20H22N2/c1-4-12-21-15-7-8-17(16-18(21)9-1)19-10-2-5-13-22-14-6-3-11-20(19)22/h1,3-4,6-9,11-12,15-16,19H,2,5,10,13-14H2
InChIKeyBEGNEFFQYFYSBA-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.27
Rot. Bonds1

About 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine

9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine (PubChem CID 173099993) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine.

Molecular Properties

Compound Name9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine
PubChem CID173099993
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine
SMILESC1=CCN2CCCCC(C3=CC=CN4C=CC=CC4=C3)C2=C1
InChIInChI=1S/C20H22N2/c1-4-12-21-15-7-8-17(16-18(21)9-1)19-10-2-5-13-22-14-6-3-11-20(19)22/h1,3-4,6-9,11-12,15-16,19H,2,5,10,13-14H2
InChIKeyBEGNEFFQYFYSBA-UHFFFAOYSA-N
XLogP4.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine?
The IUPAC name of 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine (CID 173099993) is 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine.
What is the SMILES notation for 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine?
The canonical SMILES for 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine is C1=CCN2CCCCC(C3=CC=CN4C=CC=CC4=C3)C2=C1.
What is the InChIKey of 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine?
The InChIKey is BEGNEFFQYFYSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-4-12-21-15-7-8-17(16-18(21)9-1)19-10-2-5-13-22-14-6-3-11-20(19)22/h1,3-4,6-9,11-12,15-16,19H,2,5,10,13-14H2.
What are the key properties of 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine?
9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine has a molecular weight of 290.41 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6,7,8,9,10-hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine is sourced from PubChem (CID 173099993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).