6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one

C24H24FN3O — CID 123302834

IUPAC6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one
SMILESCN1CCCCCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)CC1
InChIInChI=1S/C24H24FN3O/c1-27-13-3-2-4-14-28-23(12-15-27)26-22-17-19(10-11-21(22)24(28)29)9-8-18-6-5-7-20(25)16-18/h5-7,10-11,16-17H,2-4,12-15H2,1H3
InChIKeyIZIQDBDZGRFSAI-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.59
Rot. Bonds

About 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one

6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 123302834) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one
PubChem CID123302834
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one
SMILESCN1CCCCCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)CC1
InChIInChI=1S/C24H24FN3O/c1-27-13-3-2-4-14-28-23(12-15-27)26-22-17-19(10-11-21(22)24(28)29)9-8-18-6-5-7-20(25)16-18/h5-7,10-11,16-17H,2-4,12-15H2,1H3
InChIKeyIZIQDBDZGRFSAI-UHFFFAOYSA-N
XLogP3.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one with MolForge

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Related Compounds

3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 58574781
9-bromo-3-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazocino[8,1-b]quinazolin-12-one;11-bromo-3-methyl-2,4,5,6-tetrahydro-1H-[1,5]diazocino[2,1-b]quinazolin-8-one;1-ethynyl-4-fluorobenzene;9-[2-(4-fluorophenyl)ethynyl]-3-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazocino[8,1-b]quinazolin-12-one;11-[2-(4-fluorophenyl)ethynyl]-3-methyl-2,4,5,6-tetrahydro-1H-[1,5]diazocino[2,1-b]quinazolin-8-one;dihydrochloride
CID 161377842
9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 53250280
8-bromo-3-methyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one;1-ethynyl-4-fluorobenzene;8-[2-(4-fluorophenyl)ethynyl]-3-methyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 158590042
14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 58574331
3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one
CID 58574726
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
3'-[2-(2,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574494
3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574577
3-[2-(2,5-difluoro-4-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90249528
3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574930
8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile
CID 158163101

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one (CID 123302834) is 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one is CN1CCCCCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)CC1.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is IZIQDBDZGRFSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-27-13-3-2-4-14-28-23(12-15-27)26-22-17-19(10-11-21(22)24(28)29)9-8-18-6-5-7-20(25)16-18/h5-7,10-11,16-17H,2-4,12-15H2,1H3.
What are the key properties of 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one?
6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 389.47 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 123302834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).