(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone

C27H22F4N4O — CID 24734771

IUPAC(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C27H22F4N4O/c28-20-9-7-19(8-10-20)26(36)35-14-4-13-34(15-16-35)25-21-11-12-23(27(29,30)31)33-24(21)22(17-32-25)18-5-2-1-3-6-18/h1-3,5-12,17H,4,13-16H2
InChIKeyPRENIIXJNHIDQR-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.81
Rot. Bonds3

About (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 24734771) has the molecular formula C27H22F4N4O and a molecular weight of 494.49 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID24734771
Molecular FormulaC27H22F4N4O
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Name(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C27H22F4N4O/c28-20-9-7-19(8-10-20)26(36)35-14-4-13-34(15-16-35)25-21-11-12-23(27(29,30)31)33-24(21)22(17-32-25)18-5-2-1-3-6-18/h1-3,5-12,17H,4,13-16H2
InChIKeyPRENIIXJNHIDQR-UHFFFAOYSA-N
XLogP5.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone (CID 24734771) is (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(c2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is PRENIIXJNHIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O/c28-20-9-7-19(8-10-20)26(36)35-14-4-13-34(15-16-35)25-21-11-12-23(27(29,30)31)33-24(21)22(17-32-25)18-5-2-1-3-6-18/h1-3,5-12,17H,4,13-16H2.
What are the key properties of (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 494.49 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24734771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).