2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

C35H27ClF3N9 — CID 156536749

IUPAC2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESFc1cc2nc(Cl)nc(N3CCCc4ccccc43)c2cc1F.Nc1cc2c(cc1F)c(N1CCCc3ccccc31)nc1nncn12
InChIInChI=1S/C18H15FN6.C17H12ClF2N3/c19-13-8-12-16(9-14(13)20)25-10-21-23-18(25)22-17(12)24-7-3-5-11-4-1-2-6-15(11)24;18-17-21-14-9-13(20)12(19)8-11(14)16(22-17)23-7-3-5-10-4-1-2-6-15(10)23/h1-2,4,6,8-10H,3,5,7,20H2;1-2,4,6,8-9H,3,5,7H2
InChIKeyBTOKBKXPEDFBAB-UHFFFAOYSA-N
MW666.11 g/mol
LogP7.73
Rot. Bonds2

About 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156536749) has the molecular formula C35H27ClF3N9 and a molecular weight of 666.11 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156536749
Molecular FormulaC35H27ClF3N9
Molecular Weight666.11 g/mol
Exact Mass665.20
IUPAC Name2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESFc1cc2nc(Cl)nc(N3CCCc4ccccc43)c2cc1F.Nc1cc2c(cc1F)c(N1CCCc3ccccc31)nc1nncn12
InChIInChI=1S/C18H15FN6.C17H12ClF2N3/c19-13-8-12-16(9-14(13)20)25-10-21-23-18(25)22-17(12)24-7-3-5-11-4-1-2-6-15(11)24;18-17-21-14-9-13(20)12(19)8-11(14)16(22-17)23-7-3-5-10-4-1-2-6-15(10)23/h1-2,4,6,8-10H,3,5,7,20H2;1-2,4,6,8-9H,3,5,7H2
InChIKeyBTOKBKXPEDFBAB-UHFFFAOYSA-N
XLogP7.73
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.11
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156536749) is 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is Fc1cc2nc(Cl)nc(N3CCCc4ccccc43)c2cc1F.Nc1cc2c(cc1F)c(N1CCCc3ccccc31)nc1nncn12.
What is the InChIKey of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is BTOKBKXPEDFBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6.C17H12ClF2N3/c19-13-8-12-16(9-14(13)20)25-10-21-23-18(25)22-17(12)24-7-3-5-11-4-1-2-6-15(11)24;18-17-21-14-9-13(20)12(19)8-11(14)16(22-17)23-7-3-5-10-4-1-2-6-15(10)23/h1-2,4,6,8-10H,3,5,7,20H2;1-2,4,6,8-9H,3,5,7H2.
What are the key properties of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 666.11 g/mol, XLogP of 7.73, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoroquinazoline;5-(3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156536749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).