2-naphthalen-1-yl-1H-azepine;pentalene

C24H19N — CID 162226529

IUPAC2-naphthalen-1-yl-1H-azepine;pentalene
SMILESC1=CC2=CC=CC2=C1.C1=CC=C(c2cccc3ccccc23)NC=C1
InChIInChI=1S/C16H13N.C8H6/c1-2-11-16(17-12-5-1)15-10-6-8-13-7-3-4-9-14(13)15;1-3-7-5-2-6-8(7)4-1/h1-12,17H;1-6H
InChIKeyZUVMVTBOLDUOIP-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.83
Rot. Bonds1

About 2-naphthalen-1-yl-1H-azepine;pentalene

2-naphthalen-1-yl-1H-azepine;pentalene (PubChem CID 162226529) has the molecular formula C24H19N and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-naphthalen-1-yl-1H-azepine;pentalene.

Molecular Properties

Compound Name2-naphthalen-1-yl-1H-azepine;pentalene
PubChem CID162226529
Molecular FormulaC24H19N
Molecular Weight321.42 g/mol
Exact Mass321.15
IUPAC Name2-naphthalen-1-yl-1H-azepine;pentalene
SMILESC1=CC2=CC=CC2=C1.C1=CC=C(c2cccc3ccccc23)NC=C1
InChIInChI=1S/C16H13N.C8H6/c1-2-11-16(17-12-5-1)15-10-6-8-13-7-3-4-9-14(13)15;1-3-7-5-2-6-8(7)4-1/h1-12,17H;1-6H
InChIKeyZUVMVTBOLDUOIP-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-naphthalen-1-yl-1H-azepine;pentalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-naphthalen-1-yl-1H-azepine
CID 162226530
2-(2-methylphenyl)-1H-azepine
CID 150769015
7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole
CID 174568356
[4-(1H-azepin-2-yl)-1H-benzimidazol-2-yl]methanol
CID 175240601
1,4-di(cyclooctatetraenyl)naphthalene
CID 90786287
CID 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251
(2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid
CID 174656559
1-naphthalen-1-ylnaphthalene;ruthenium(2+);dichloride
CID 11327769

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-1H-azepine;pentalene?
The IUPAC name of 2-naphthalen-1-yl-1H-azepine;pentalene (CID 162226529) is 2-naphthalen-1-yl-1H-azepine;pentalene.
What is the SMILES notation for 2-naphthalen-1-yl-1H-azepine;pentalene?
The canonical SMILES for 2-naphthalen-1-yl-1H-azepine;pentalene is C1=CC2=CC=CC2=C1.C1=CC=C(c2cccc3ccccc23)NC=C1.
What is the InChIKey of 2-naphthalen-1-yl-1H-azepine;pentalene?
The InChIKey is ZUVMVTBOLDUOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N.C8H6/c1-2-11-16(17-12-5-1)15-10-6-8-13-7-3-4-9-14(13)15;1-3-7-5-2-6-8(7)4-1/h1-12,17H;1-6H.
What are the key properties of 2-naphthalen-1-yl-1H-azepine;pentalene?
2-naphthalen-1-yl-1H-azepine;pentalene has a molecular weight of 321.42 g/mol, XLogP of 5.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-1H-azepine;pentalene is sourced from PubChem (CID 162226529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).