4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C21H16FN5O2 — CID 10872814

IUPAC4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(c1cccnc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C21H16FN5O2/c22-16-6-2-1-5-14(16)18-12-27-19(24-18)15-11-26(9-7-17(15)25-21(27)29)20(28)13-4-3-8-23-10-13/h1-6,8,10,12H,7,9,11H2,(H,25,29)
InChIKeyJYOFBVPXYBLPBU-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.42
Rot. Bonds2

About 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10872814) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10872814
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(c1cccnc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C21H16FN5O2/c22-16-6-2-1-5-14(16)18-12-27-19(24-18)15-11-26(9-7-17(15)25-21(27)29)20(28)13-4-3-8-23-10-13/h1-6,8,10,12H,7,9,11H2,(H,25,29)
InChIKeyJYOFBVPXYBLPBU-UHFFFAOYSA-N
XLogP2.42
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one with MolForge

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Related Compounds

AR-H047108
CID 9864291
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KF 18280
CID 3071941
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748028
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-ethyl-5-phenyl-
CID 3071939
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-methyl-5-phenyl-
CID 3071959
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-5-phenyl-3-propyl-
CID 3071969
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-(2-methylpropyl)-5-phenyl-
CID 3071971
CL-385004
CID 9954905

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10872814) is 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=C(c1cccnc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is JYOFBVPXYBLPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c22-16-6-2-1-5-14(16)18-12-27-19(24-18)15-11-26(9-7-17(15)25-21(27)29)20(28)13-4-3-8-23-10-13/h1-6,8,10,12H,7,9,11H2,(H,25,29).
What are the key properties of 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 389.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-(pyridine-3-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10872814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).