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

C35H26F3N3O — CID 174525712

IUPAC[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C35H26F3N3O/c36-35(37,38)33-17-19-41(40-33)25-12-9-23(10-13-25)34(42)24-20-30-28-14-11-22-6-3-4-7-26(22)27(28)15-16-29(30)31(21-24)32-8-2-1-5-18-39-32/h1-10,12-20,24,31,39H,11,21H2
InChIKeyHTDMZMSDNHMBQN-UHFFFAOYSA-N
MW561.61 g/mol
LogP6.22
Rot. Bonds4

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

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (PubChem CID 174525712) has the molecular formula C35H26F3N3O and a molecular weight of 561.61 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
PubChem CID174525712
Molecular FormulaC35H26F3N3O
Molecular Weight561.61 g/mol
Exact Mass561.20
IUPAC Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C35H26F3N3O/c36-35(37,38)33-17-19-41(40-33)25-12-9-23(10-13-25)34(42)24-20-30-28-14-11-22-6-3-4-7-26(22)27(28)15-16-29(30)31(21-24)32-8-2-1-5-18-39-32/h1-10,12-20,24,31,39H,11,21H2
InChIKeyHTDMZMSDNHMBQN-UHFFFAOYSA-N
XLogP6.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (CID 174525712) is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)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]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The InChIKey is HTDMZMSDNHMBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N3O/c36-35(37,38)33-17-19-41(40-33)25-12-9-23(10-13-25)34(42)24-20-30-28-14-11-22-6-3-4-7-26(22)27(28)15-16-29(30)31(21-24)32-8-2-1-5-18-39-32/h1-10,12-20,24,31,39H,11,21H2.
What are the key properties of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone has a molecular weight of 561.61 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 174525712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).