5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol

C16H16F4N2O — CID 123874401

IUPAC5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol
SMILESOC1(C(F)(F)F)CCN=C2CCCN=C(c3cccc(F)c3)C21
InChIInChI=1S/C16H16F4N2O/c17-11-4-1-3-10(9-11)14-13-12(5-2-7-22-14)21-8-6-15(13,23)16(18,19)20/h1,3-4,9,13,23H,2,5-8H2
InChIKeyYPLOBODJEDQLMN-UHFFFAOYSA-N
MW328.31 g/mol
LogP3.16
Rot. Bonds1

About 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol

5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol (PubChem CID 123874401) has the molecular formula C16H16F4N2O and a molecular weight of 328.31 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol
PubChem CID123874401
Molecular FormulaC16H16F4N2O
Molecular Weight328.31 g/mol
Exact Mass328.12
IUPAC Name5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol
SMILESOC1(C(F)(F)F)CCN=C2CCCN=C(c3cccc(F)c3)C21
InChIInChI=1S/C16H16F4N2O/c17-11-4-1-3-10(9-11)14-13-12(5-2-7-22-14)21-8-6-15(13,23)16(18,19)20/h1,3-4,9,13,23H,2,5-8H2
InChIKeyYPLOBODJEDQLMN-UHFFFAOYSA-N
XLogP3.16
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol?
The IUPAC name of 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol (CID 123874401) is 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol.
What is the SMILES notation for 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol?
The canonical SMILES for 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol is OC1(C(F)(F)F)CCN=C2CCCN=C(c3cccc(F)c3)C21.
What is the InChIKey of 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol?
The InChIKey is YPLOBODJEDQLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O/c17-11-4-1-3-10(9-11)14-13-12(5-2-7-22-14)21-8-6-15(13,23)16(18,19)20/h1,3-4,9,13,23H,2,5-8H2.
What are the key properties of 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol?
5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol has a molecular weight of 328.31 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol is sourced from PubChem (CID 123874401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).