8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C21H16FN7O — CID 90408219

IUPAC8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCc3ccccn3)nc2n1-c1ccccc1F
InChIInChI=1S/C21H16FN7O/c22-16-6-1-2-7-17(16)29-19-14(18-15(20(29)30)12-26-28-18)11-25-21(27-19)24-10-8-13-5-3-4-9-23-13/h1-7,9,11-12H,8,10H2,(H,26,28)(H,24,25,27)
InChIKeyHZWKGBSUJHKOGO-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.85
Rot. Bonds5

About 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408219) has the molecular formula C21H16FN7O and a molecular weight of 401.41 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408219
Molecular FormulaC21H16FN7O
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCCc3ccccn3)nc2n1-c1ccccc1F
InChIInChI=1S/C21H16FN7O/c22-16-6-1-2-7-17(16)29-19-14(18-15(20(29)30)12-26-28-18)11-25-21(27-19)24-10-8-13-5-3-4-9-23-13/h1-7,9,11-12H,8,10H2,(H,26,28)(H,24,25,27)
InChIKeyHZWKGBSUJHKOGO-UHFFFAOYSA-N
XLogP2.85
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407782
11-[2-(4-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407520
8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408314
11-(2-hydroxyethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408420
8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407799
8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408101
8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407798
11-[(3-chlorophenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407772
8-(4-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123136354
11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408378
11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123991467

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408219) is 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NCCc3ccccn3)nc2n1-c1ccccc1F.
What is the InChIKey of 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is HZWKGBSUJHKOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O/c22-16-6-1-2-7-17(16)29-19-14(18-15(20(29)30)12-26-28-18)11-25-21(27-19)24-10-8-13-5-3-4-9-23-13/h1-7,9,11-12H,8,10H2,(H,26,28)(H,24,25,27).
What are the key properties of 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 401.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-11-(2-pyridin-2-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).