1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine

C39H31N3 — CID 142397373

IUPAC1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine
SMILESCCC(/C=c1/cccc2c1=Cc1ccccc1-2)Nc1ccc2ccccc2c1-c1ccccc1-n1[nH]c2ccccc21
InChIInChI=1S/C39H31N3/c1-2-29(24-27-14-11-18-32-30-15-5-4-13-28(30)25-34(27)32)40-36-23-22-26-12-3-6-16-31(26)39(36)33-17-7-9-20-37(33)42-38-21-10-8-19-35(38)41-42/h3-25,29,40-41H,2H2,1H3/b27-24-
InChIKeyDMNVUQFYBGZQOW-PNHLSOANSA-N
MW541.70 g/mol
LogP8.26
Rot. Bonds6

About 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine

1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine (PubChem CID 142397373) has the molecular formula C39H31N3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine.

Molecular Properties

Compound Name1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine
PubChem CID142397373
Molecular FormulaC39H31N3
Molecular Weight541.70 g/mol
Exact Mass541.25
IUPAC Name1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine
SMILESCCC(/C=c1/cccc2c1=Cc1ccccc1-2)Nc1ccc2ccccc2c1-c1ccccc1-n1[nH]c2ccccc21
InChIInChI=1S/C39H31N3/c1-2-29(24-27-14-11-18-32-30-15-5-4-13-28(30)25-34(27)32)40-36-23-22-26-12-3-6-16-31(26)39(36)33-17-7-9-20-37(33)42-38-21-10-8-19-35(38)41-42/h3-25,29,40-41H,2H2,1H3/b27-24-
InChIKeyDMNVUQFYBGZQOW-PNHLSOANSA-N
XLogP8.26
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine?
The IUPAC name of 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine (CID 142397373) is 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine.
What is the SMILES notation for 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine?
The canonical SMILES for 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine is CCC(/C=c1/cccc2c1=Cc1ccccc1-2)Nc1ccc2ccccc2c1-c1ccccc1-n1[nH]c2ccccc21.
What is the InChIKey of 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine?
The InChIKey is DMNVUQFYBGZQOW-PNHLSOANSA-N. The full InChI is InChI=1S/C39H31N3/c1-2-29(24-27-14-11-18-32-30-15-5-4-13-28(30)25-34(27)32)40-36-23-22-26-12-3-6-16-31(26)39(36)33-17-7-9-20-37(33)42-38-21-10-8-19-35(38)41-42/h3-25,29,40-41H,2H2,1H3/b27-24-.
What are the key properties of 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine?
1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine has a molecular weight of 541.70 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)phenyl]-N-[(1Z)-1-fluoren-1-ylidenebutan-2-yl]naphthalen-2-amine is sourced from PubChem (CID 142397373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).