1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone

C25H25FN2O2 — CID 58992742

IUPAC1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2-c2nc(C(C)C)c(CO)c(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C25H25FN2O2/c1-15(2)24-22(14-29)23(17-8-10-19(26)11-9-17)21-13-28(16(3)30)12-18-6-4-5-7-20(18)25(21)27-24/h4-11,15,29H,12-14H2,1-3H3
InChIKeyCNHKEVBJEFJVGK-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.03
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone

1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone (PubChem CID 58992742) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone
PubChem CID58992742
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2-c2nc(C(C)C)c(CO)c(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C25H25FN2O2/c1-15(2)24-22(14-29)23(17-8-10-19(26)11-9-17)21-13-28(16(3)30)12-18-6-4-5-7-20(18)25(21)27-24/h4-11,15,29H,12-14H2,1-3H3
InChIKeyCNHKEVBJEFJVGK-UHFFFAOYSA-N
XLogP5.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone (CID 58992742) is 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone is CC(=O)N1Cc2ccccc2-c2nc(C(C)C)c(CO)c(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone?
The InChIKey is CNHKEVBJEFJVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-15(2)24-22(14-29)23(17-8-10-19(26)11-9-17)21-13-28(16(3)30)12-18-6-4-5-7-20(18)25(21)27-24/h4-11,15,29H,12-14H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone?
1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone has a molecular weight of 404.49 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepin-6-yl]ethanone is sourced from PubChem (CID 58992742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).