4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one

C13H12FN3O — CID 135413517

IUPAC4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one
SMILESNc1nc2c(c(=O)[nH]1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C13H12FN3O/c14-8-5-4-7-2-1-3-9-11(10(7)6-8)16-13(15)17-12(9)18/h4-6H,1-3H2,(H3,15,16,17,18)
InChIKeyLWUVBYCZHFSOKJ-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.65
Rot. Bonds

About 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one

4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one (PubChem CID 135413517) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one.

Molecular Properties

Compound Name4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one
PubChem CID135413517
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one
SMILESNc1nc2c(c(=O)[nH]1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C13H12FN3O/c14-8-5-4-7-2-1-3-9-11(10(7)6-8)16-13(15)17-12(9)18/h4-6H,1-3H2,(H3,15,16,17,18)
InChIKeyLWUVBYCZHFSOKJ-UHFFFAOYSA-N
XLogP1.65
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one with MolForge

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Related Compounds

3-Amino-5,6-dihydrobenzo[f]quinazolin-1(2H)-one
CID 135838221
2,6-Diamino-5-phenylpyrimidin-4(1H)-one
CID 135448367
3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838199
3-amino-9-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838238
2-Imino-5-methyl-6-phenyl-1,2-dihydropyrimidin-4-ol
CID 135449835
2-amino-4-(4-fluorophenyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 22426113
4(3H)-Pyrimidinone, 6-[1-(2,6-difluorophenyl)ethyl]-2-(dimethylamino)-5-ethyl-
CID 135771930
2-(dimethylamino)-4-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 135846116
9-fluoro-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838103
3-amino-9-ethynyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838126
3-amino-9-fluoro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838209
2-amino-4,5-diphenyl-1H-pyrimidin-6-one
CID 136224230

Frequently Asked Questions

What is the IUPAC name of 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one?
The IUPAC name of 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one (CID 135413517) is 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one.
What is the SMILES notation for 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one?
The canonical SMILES for 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one is Nc1nc2c(c(=O)[nH]1)CCCc1ccc(F)cc1-2.
What is the InChIKey of 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one?
The InChIKey is LWUVBYCZHFSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c14-8-5-4-7-2-1-3-9-11(10(7)6-8)16-13(15)17-12(9)18/h4-6H,1-3H2,(H3,15,16,17,18).
What are the key properties of 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one?
4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one has a molecular weight of 245.26 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-14-fluoro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-6-one is sourced from PubChem (CID 135413517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).