1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione

C23H22F2N4O3 — CID 142297147

IUPAC1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
SMILESFc1cccc(Cc2cccc(F)c2)c1.O=C1c2c(O)c(=O)cnn2CN2CCCCN12
InChIInChI=1S/C13H10F2.C10H12N4O3/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;15-7-5-11-13-6-12-3-1-2-4-14(12)10(17)8(13)9(7)16/h1-6,8-9H,7H2;5,16H,1-4,6H2
InChIKeyWTBXNFZRWVZXKE-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.93
Rot. Bonds2

About 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione

1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione (PubChem CID 142297147) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione.

Molecular Properties

Compound Name1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
PubChem CID142297147
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
SMILESFc1cccc(Cc2cccc(F)c2)c1.O=C1c2c(O)c(=O)cnn2CN2CCCCN12
InChIInChI=1S/C13H10F2.C10H12N4O3/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;15-7-5-11-13-6-12-3-1-2-4-14(12)10(17)8(13)9(7)16/h1-6,8-9H,7H2;5,16H,1-4,6H2
InChIKeyWTBXNFZRWVZXKE-UHFFFAOYSA-N
XLogP2.93
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione with MolForge

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Related Compounds

3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382671
(3-fluorophenyl)methylphosphonic acid
CID 14926087
4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 175706112
2-[2-(3-fluorophenyl)ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72871498
1-[2-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 110130776
4-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 175689187
10,12-dihydroxy-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130255395
6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
CID 177223477
5-[(3-fluorophenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 117224214
(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023597
5-[(3-fluorophenyl)methyl]-2-(piperidine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077271
2-[(3R)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-5-[(3-fluorophenyl)methyl]pyridine
CID 124975359

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The IUPAC name of 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione (CID 142297147) is 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione.
What is the SMILES notation for 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The canonical SMILES for 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione is Fc1cccc(Cc2cccc(F)c2)c1.O=C1c2c(O)c(=O)cnn2CN2CCCCN12.
What is the InChIKey of 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The InChIKey is WTBXNFZRWVZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2.C10H12N4O3/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;15-7-5-11-13-6-12-3-1-2-4-14(12)10(17)8(13)9(7)16/h1-6,8-9H,7H2;5,16H,1-4,6H2.
What are the key properties of 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione has a molecular weight of 440.45 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(3-fluorophenyl)methyl]benzene;7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione is sourced from PubChem (CID 142297147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).