(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C15H12FN5O2 — CID 7335808

IUPAC(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCn1c(=O)c2c(n3ncnc13)NC(=O)C[C@H]2c1cccc(F)c1
InChIInChI=1S/C15H12FN5O2/c1-20-14(23)12-10(8-3-2-4-9(16)5-8)6-11(22)19-13(12)21-15(20)17-7-18-21/h2-5,7,10H,6H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyVASLUCKVQDOJHE-JTQLQIEISA-N
MW313.29 g/mol
LogP1.04
Rot. Bonds1

About (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 7335808) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID7335808
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCn1c(=O)c2c(n3ncnc13)NC(=O)C[C@H]2c1cccc(F)c1
InChIInChI=1S/C15H12FN5O2/c1-20-14(23)12-10(8-3-2-4-9(16)5-8)6-11(22)19-13(12)21-15(20)17-7-18-21/h2-5,7,10H,6H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyVASLUCKVQDOJHE-JTQLQIEISA-N
XLogP1.04
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione with MolForge

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Related Compounds

(10R)-10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831126
(7R)-7-(3-fluorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 39047660
5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496326
(6R)-6-(3-fluorophenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione
CID 7332603
4-(3-fluorophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655411
(4S)-4-(3-fluorophenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136789583
(7R)-7-(3,4-difluorophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51971543
(4S)-3-(4-chlorophenyl)-4-(3-fluorophenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136678953
(7R)-3-(3-fluorophenyl)-7-pyridin-3-yl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51973916
(7R)-3-(4-fluorophenyl)-7-(3-methoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51718414
(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831130
(7S)-3-(4-fluorophenyl)-7-(3-hydroxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51717862

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The IUPAC name of (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 7335808) is (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.
What is the SMILES notation for (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The canonical SMILES for (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is Cn1c(=O)c2c(n3ncnc13)NC(=O)C[C@H]2c1cccc(F)c1.
What is the InChIKey of (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is VASLUCKVQDOJHE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12FN5O2/c1-20-14(23)12-10(8-3-2-4-9(16)5-8)6-11(22)19-13(12)21-15(20)17-7-18-21/h2-5,7,10H,6H2,1H3,(H,19,22)/t10-/m0/s1.
What are the key properties of (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione has a molecular weight of 313.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is sourced from PubChem (CID 7335808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).