1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate

C45H45BrN10O4 — CID 70102058

IUPAC1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2nc(N(C)C)n3c4ccc(Br)cc4c(=O)nc23)cc1.Cc1ccc2c(c1)c(=O)nc1n(C/C=C/c3ccccc3)nc(N3CCCCCC3)n21
InChIInChI=1S/C25H27N5O.C20H18BrN5O3/c1-19-13-14-22-21(18-19)23(31)26-24-29(17-9-12-20-10-5-4-6-11-20)27-25(30(22)24)28-15-7-2-3-8-16-28;1-24(2)20-23-26(14-7-4-12(5-8-14)10-17(27)29-3)19-22-18(28)15-11-13(21)6-9-16(15)25(19)20/h4-6,9-14,18H,2-3,7-8,15-17H2,1H3;4-9,11H,10H2,1-3H3/b12-9+;
InChIKeyOSAWTTYJZRJZHJ-NBYYMMLRSA-N
MW869.83 g/mol
LogP7.02
Rot. Bonds8

About 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate

1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate (PubChem CID 70102058) has the molecular formula C45H45BrN10O4 and a molecular weight of 869.83 g/mol. Its IUPAC name is 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate.

Molecular Properties

Compound Name1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate
PubChem CID70102058
Molecular FormulaC45H45BrN10O4
Molecular Weight869.83 g/mol
Exact Mass868.28
IUPAC Name1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2nc(N(C)C)n3c4ccc(Br)cc4c(=O)nc23)cc1.Cc1ccc2c(c1)c(=O)nc1n(C/C=C/c3ccccc3)nc(N3CCCCCC3)n21
InChIInChI=1S/C25H27N5O.C20H18BrN5O3/c1-19-13-14-22-21(18-19)23(31)26-24-29(17-9-12-20-10-5-4-6-11-20)27-25(30(22)24)28-15-7-2-3-8-16-28;1-24(2)20-23-26(14-7-4-12(5-8-14)10-17(27)29-3)19-22-18(28)15-11-13(21)6-9-16(15)25(19)20/h4-6,9-14,18H,2-3,7-8,15-17H2,1H3;4-9,11H,10H2,1-3H3/b12-9+;
InChIKeyOSAWTTYJZRJZHJ-NBYYMMLRSA-N
XLogP7.02
TPSA137.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.83
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate?
The IUPAC name of 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate (CID 70102058) is 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate.
What is the SMILES notation for 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate?
The canonical SMILES for 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-n2nc(N(C)C)n3c4ccc(Br)cc4c(=O)nc23)cc1.Cc1ccc2c(c1)c(=O)nc1n(C/C=C/c3ccccc3)nc(N3CCCCCC3)n21.
What is the InChIKey of 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate?
The InChIKey is OSAWTTYJZRJZHJ-NBYYMMLRSA-N. The full InChI is InChI=1S/C25H27N5O.C20H18BrN5O3/c1-19-13-14-22-21(18-19)23(31)26-24-29(17-9-12-20-10-5-4-6-11-20)27-25(30(22)24)28-15-7-2-3-8-16-28;1-24(2)20-23-26(14-7-4-12(5-8-14)10-17(27)29-3)19-22-18(28)15-11-13(21)6-9-16(15)25(19)20/h4-6,9-14,18H,2-3,7-8,15-17H2,1H3;4-9,11H,10H2,1-3H3/b12-9+;.
What are the key properties of 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate?
1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate has a molecular weight of 869.83 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-7-methyl-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one;methyl 2-[4-[7-bromo-1-(dimethylamino)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-3-yl]phenyl]acetate is sourced from PubChem (CID 70102058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).