tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate

C29H32F2N6O2 — CID 156800407

IUPACtert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC(C)(C)NC(=O)OC(C)(C)C)cc(F)cc32)c2cc(F)ccc21
InChIInChI=1S/C29H32F2N6O2/c1-17(32)37-23-10-9-19(30)15-22(23)25(34-26(37)33)36-13-7-8-21-18(14-20(31)16-24(21)36)11-12-29(5,6)35-27(38)39-28(2,3)4/h9-10,14-16,32-33H,7-8,13H2,1-6H3,(H,35,38)/b32-17+,33-26+
InChIKeyMNOLVUNUBCRWRB-JNGCNJNGSA-N
MW534.61 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate

tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate (PubChem CID 156800407) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate
PubChem CID156800407
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Nametert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC(C)(C)NC(=O)OC(C)(C)C)cc(F)cc32)c2cc(F)ccc21
InChIInChI=1S/C29H32F2N6O2/c1-17(32)37-23-10-9-19(30)15-22(23)25(34-26(37)33)36-13-7-8-21-18(14-20(31)16-24(21)36)11-12-29(5,6)35-27(38)39-28(2,3)4/h9-10,14-16,32-33H,7-8,13H2,1-6H3,(H,35,38)/b32-17+,33-26+
InChIKeyMNOLVUNUBCRWRB-JNGCNJNGSA-N
XLogP5.38
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate with MolForge

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Related Compounds

1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine
CID 156800234
1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine
CID 156800548
4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide
CID 171462915
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
CID 156800695
CID 166548214
CID 166548214
ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane
CID 156800213
tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate
CID 166549278
7-fluoro-5-(7-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557132
5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536847
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate
CID 121468825
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate (CID 156800407) is tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC(C)(C)NC(=O)OC(C)(C)C)cc(F)cc32)c2cc(F)ccc21.
What is the InChIKey of tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate?
The InChIKey is MNOLVUNUBCRWRB-JNGCNJNGSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-17(32)37-23-10-9-19(30)15-22(23)25(34-26(37)33)36-13-7-8-21-18(14-20(31)16-24(21)36)11-12-29(5,6)35-27(38)39-28(2,3)4/h9-10,14-16,32-33H,7-8,13H2,1-6H3,(H,35,38)/b32-17+,33-26+.
What are the key properties of tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate?
tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate has a molecular weight of 534.61 g/mol, XLogP of 5.38, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate is sourced from PubChem (CID 156800407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).