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

C29H31F3N4O — CID 167365322

IUPAC1-tert-butyl-4-[5-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-one
SMILESCC(C)(C)n1c(=O)nc(N2CCCc3c(C#CC4CCCN4CC(F)F)cccc32)c2c(F)cccc21
InChIInChI=1S/C29H31F3N4O/c1-29(2,3)36-24-13-5-11-22(30)26(24)27(33-28(36)37)35-17-7-10-21-19(8-4-12-23(21)35)14-15-20-9-6-16-34(20)18-25(31)32/h4-5,8,11-13,20,25H,6-7,9-10,16-18H2,1-3H3
InChIKeyMVVSRCIYTCRFGL-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.46
Rot. Bonds3

About 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

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 (PubChem CID 167365322) has the molecular formula C29H31F3N4O and a molecular weight of 508.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-tert-butyl-4-[5-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-one
PubChem CID167365322
Molecular FormulaC29H31F3N4O
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name1-tert-butyl-4-[5-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-one
SMILESCC(C)(C)n1c(=O)nc(N2CCCc3c(C#CC4CCCN4CC(F)F)cccc32)c2c(F)cccc21
InChIInChI=1S/C29H31F3N4O/c1-29(2,3)36-24-13-5-11-22(30)26(24)27(33-28(36)37)35-17-7-10-21-19(8-4-12-23(21)35)14-15-20-9-6-16-34(20)18-25(31)32/h4-5,8,11-13,20,25H,6-7,9-10,16-18H2,1-3H3
InChIKeyMVVSRCIYTCRFGL-UHFFFAOYSA-N
XLogP5.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 166548395
CID 166548395
6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
CID 167365345
1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one
CID 167365383
CID 166548322
CID 166548322
5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
CID 166548273
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
CID 166548214
CID 166548214
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
CID 156800695
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
8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 166547565
4-[6-[2-(2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-5-fluoro-1-(trideuteriomethyl)quinazolin-2-one
CID 167365340
5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
CID 167365465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)n1c(=O)nc(N2CCCc3c(C#CC4CCCN4CC(F)F)cccc32)c2c(F)cccc21.
What is the InChIKey of 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?
The InChIKey is MVVSRCIYTCRFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O/c1-29(2,3)36-24-13-5-11-22(30)26(24)27(33-28(36)37)35-17-7-10-21-19(8-4-12-23(21)35)14-15-20-9-6-16-34(20)18-25(31)32/h4-5,8,11-13,20,25H,6-7,9-10,16-18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 508.59 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167365322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).