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

C38H30ClF2N11 — CID 156557102

IUPAC5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC1CC(c2nnc3nc(N4c5ccccc5CCC4C)c4cc(F)c(Cl)cc4n23)c2ccccc2N1c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C38H30ClF2N11/c1-19-11-12-21-7-3-5-9-30(21)50(19)35-25-14-27(40)26(39)16-33(25)52-36(46-48-38(52)45-35)23-13-20(2)51(31-10-6-4-8-22(23)31)34-24-15-28(41)29(42)17-32(24)49-18-43-47-37(49)44-34/h3-10,14-20,23H,11-13,42H2,1-2H3
InChIKeyAWNUTAHMUHSSLX-UHFFFAOYSA-N
MW714.18 g/mol
LogP7.92
Rot. Bonds3

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

5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156557102) has the molecular formula C38H30ClF2N11 and a molecular weight of 714.18 g/mol. Its IUPAC name is 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156557102
Molecular FormulaC38H30ClF2N11
Molecular Weight714.18 g/mol
Exact Mass713.23
IUPAC Name5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC1CC(c2nnc3nc(N4c5ccccc5CCC4C)c4cc(F)c(Cl)cc4n23)c2ccccc2N1c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C38H30ClF2N11/c1-19-11-12-21-7-3-5-9-30(21)50(19)35-25-14-27(40)26(39)16-33(25)52-36(46-48-38(52)45-35)23-13-20(2)51(31-10-6-4-8-22(23)31)34-24-15-28(41)29(42)17-32(24)49-18-43-47-37(49)44-34/h3-10,14-20,23H,11-13,42H2,1-2H3
InChIKeyAWNUTAHMUHSSLX-UHFFFAOYSA-N
XLogP7.92
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.18
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-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 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156557102) is 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-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 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is CC1CC(c2nnc3nc(N4c5ccccc5CCC4C)c4cc(F)c(Cl)cc4n23)c2ccccc2N1c1nc2nncn2c2cc(N)c(F)cc12.
What is the InChIKey of 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is AWNUTAHMUHSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30ClF2N11/c1-19-11-12-21-7-3-5-9-30(21)50(19)35-25-14-27(40)26(39)16-33(25)52-36(46-48-38(52)45-35)23-13-20(2)51(31-10-6-4-8-22(23)31)34-24-15-28(41)29(42)17-32(24)49-18-43-47-37(49)44-34/h3-10,14-20,23H,11-13,42H2,1-2H3.
What are the key properties of 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 714.18 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-chloro-7-fluoro-5-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156557102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).