[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone

C32H23F4NO — CID 174511533

IUPAC[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1F)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C32H23F4NO/c33-29-18-21(32(34,35)36)10-12-26(29)31(38)20-16-27-24-11-9-19-6-3-4-7-22(19)23(24)13-14-25(27)28(17-20)30-8-2-1-5-15-37-30/h1-8,10-16,18,20,28,37H,9,17H2
InChIKeyCYQLIDLJUTYRFS-UHFFFAOYSA-N
MW513.53 g/mol
LogP6.17
Rot. Bonds3

About [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 174511533) has the molecular formula C32H23F4NO and a molecular weight of 513.53 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID174511533
Molecular FormulaC32H23F4NO
Molecular Weight513.53 g/mol
Exact Mass513.17
IUPAC Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1F)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C32H23F4NO/c33-29-18-21(32(34,35)36)10-12-26(29)31(38)20-16-27-24-11-9-19-6-3-4-7-22(19)23(24)13-14-25(27)28(17-20)30-8-2-1-5-15-37-30/h1-8,10-16,18,20,28,37H,9,17H2
InChIKeyCYQLIDLJUTYRFS-UHFFFAOYSA-N
XLogP6.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone 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-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 174511533) is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1F)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1.
What is the InChIKey of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CYQLIDLJUTYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F4NO/c33-29-18-21(32(34,35)36)10-12-26(29)31(38)20-16-27-24-11-9-19-6-3-4-7-22(19)23(24)13-14-25(27)28(17-20)30-8-2-1-5-15-37-30/h1-8,10-16,18,20,28,37H,9,17H2.
What are the key properties of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 513.53 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 174511533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).