7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H23F3N6O — CID 59586168

IUPAC7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3C(C(F)(F)F)CCC5)CCO4)cc2[nH]1
InChIInChI=1S/C25H23F3N6O/c1-14-32-20-10-16(11-29-23(20)33-14)15-5-6-21-17(9-15)12-34(7-8-35-21)24-22-18(25(26,27)28)3-2-4-19(22)30-13-31-24/h5-6,9-11,13,18H,2-4,7-8,12H2,1H3,(H,29,32,33)
InChIKeyLUAVVFCNWJANSV-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.10
Rot. Bonds2

About 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586168) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586168
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3C(C(F)(F)F)CCC5)CCO4)cc2[nH]1
InChIInChI=1S/C25H23F3N6O/c1-14-32-20-10-16(11-29-23(20)33-14)15-5-6-21-17(9-15)12-34(7-8-35-21)24-22-18(25(26,27)28)3-2-4-19(22)30-13-31-24/h5-6,9-11,13,18H,2-4,7-8,12H2,1H3,(H,29,32,33)
InChIKeyLUAVVFCNWJANSV-UHFFFAOYSA-N
XLogP5.10
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586168) is 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3C(C(F)(F)F)CCC5)CCO4)cc2[nH]1.
What is the InChIKey of 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is LUAVVFCNWJANSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-14-32-20-10-16(11-29-23(20)33-14)15-5-6-21-17(9-15)12-34(7-8-35-21)24-22-18(25(26,27)28)3-2-4-19(22)30-13-31-24/h5-6,9-11,13,18H,2-4,7-8,12H2,1H3,(H,29,32,33).
What are the key properties of 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 480.49 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[5-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).