5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one

C23H22FN3O2 — CID 166548273

IUPAC5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
SMILESCCC(C)(O)C#Cc1cccc2c1CCCN2c1nc(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C23H22FN3O2/c1-3-23(2,29)13-12-15-7-4-11-19-16(15)8-6-14-27(19)21-20-17(24)9-5-10-18(20)25-22(28)26-21/h4-5,7,9-11,29H,3,6,8,14H2,1-2H3,(H,25,26,28)
InChIKeyFBSBEVKGHRAZBP-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.66
Rot. Bonds2

About 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one

5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one (PubChem CID 166548273) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one.

Molecular Properties

Compound Name5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
PubChem CID166548273
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
SMILESCCC(C)(O)C#Cc1cccc2c1CCCN2c1nc(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C23H22FN3O2/c1-3-23(2,29)13-12-15-7-4-11-19-16(15)8-6-14-27(19)21-20-17(24)9-5-10-18(20)25-22(28)26-21/h4-5,7,9-11,29H,3,6,8,14H2,1-2H3,(H,25,26,28)
InChIKeyFBSBEVKGHRAZBP-UHFFFAOYSA-N
XLogP3.66
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one with MolForge

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Related Compounds

N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166548128
5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one
CID 166548355
5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one
CID 166548139
4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol
CID 156536493
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
CID 156800695
1-tert-butyl-4-[5-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-one
CID 167365322
6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 166549149
CID 166548395
CID 166548395
4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol
CID 166547927
CID 166548322
CID 166548322
4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile
CID 166547991
9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 165380443

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one?
The IUPAC name of 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one (CID 166548273) is 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one.
What is the SMILES notation for 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one?
The canonical SMILES for 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one is CCC(C)(O)C#Cc1cccc2c1CCCN2c1nc(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one?
The InChIKey is FBSBEVKGHRAZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-3-23(2,29)13-12-15-7-4-11-19-16(15)8-6-14-27(19)21-20-17(24)9-5-10-18(20)25-22(28)26-21/h4-5,7,9-11,29H,3,6,8,14H2,1-2H3,(H,25,26,28).
What are the key properties of 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one?
5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one has a molecular weight of 391.45 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one is sourced from PubChem (CID 166548273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).