2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol

C27H33F3N2O — CID 167492954

IUPAC2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol
SMILESCCCCC(CC1=CCN=C(c2ccc(C(F)(F)F)cc2O)c2ccncc21)CC(C)CC
InChIInChI=1S/C27H33F3N2O/c1-4-6-7-19(14-18(3)5-2)15-20-10-13-32-26(22-11-12-31-17-24(20)22)23-9-8-21(16-25(23)33)27(28,29)30/h8-12,16-19,33H,4-7,13-15H2,1-3H3
InChIKeyQSXOXWMLMFQVSD-UHFFFAOYSA-N
MW458.57 g/mol
LogP7.67
Rot. Bonds9

About 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol

2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 167492954) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol
PubChem CID167492954
Molecular FormulaC27H33F3N2O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol
SMILESCCCCC(CC1=CCN=C(c2ccc(C(F)(F)F)cc2O)c2ccncc21)CC(C)CC
InChIInChI=1S/C27H33F3N2O/c1-4-6-7-19(14-18(3)5-2)15-20-10-13-32-26(22-11-12-31-17-24(20)22)23-9-8-21(16-25(23)33)27(28,29)30/h8-12,16-19,33H,4-7,13-15H2,1-3H3
InChIKeyQSXOXWMLMFQVSD-UHFFFAOYSA-N
XLogP7.67
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane
CID 167492858
ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492727
5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492676
2-(8-amino-6H-thieno[3,4-c]azepin-4-yl)-5-(trifluoromethyl)phenol
CID 167493121
2-(4-amino-6H-furo[2,3-c]azepin-8-yl)-5-(trifluoromethyl)phenol
CID 167492850
2-pyridin-3-yl-5-(trifluoromethyl)phenol
CID 46317345
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171104169
N-ethyl-N-propyl-4-[6-(trifluoromethyl)-3H-indol-2-yl]pyridin-3-amine
CID 70806907
2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177046443
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171104130

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol (CID 167492954) is 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol is CCCCC(CC1=CCN=C(c2ccc(C(F)(F)F)cc2O)c2ccncc21)CC(C)CC.
What is the InChIKey of 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol?
The InChIKey is QSXOXWMLMFQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O/c1-4-6-7-19(14-18(3)5-2)15-20-10-13-32-26(22-11-12-31-17-24(20)22)23-9-8-21(16-25(23)33)27(28,29)30/h8-12,16-19,33H,4-7,13-15H2,1-3H3.
What are the key properties of 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol?
2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol has a molecular weight of 458.57 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167492954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).