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

C25H23F3N6O — CID 59586572

IUPAC7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CCC(C(F)(F)F)C5)CCO4)cc2[nH]1
InChIInChI=1S/C25H23F3N6O/c1-14-32-21-9-16(11-29-23(21)33-14)15-2-5-22-17(8-15)12-34(6-7-35-22)24-19-4-3-18(25(26,27)28)10-20(19)30-13-31-24/h2,5,8-9,11,13,18H,3-4,6-7,10,12H2,1H3,(H,29,32,33)
InChIKeyUOOKLWRLRHWOMC-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.79
Rot. Bonds2

About 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[7-(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-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586572) 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-[7-(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-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586572
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CCC(C(F)(F)F)C5)CCO4)cc2[nH]1
InChIInChI=1S/C25H23F3N6O/c1-14-32-21-9-16(11-29-23(21)33-14)15-2-5-22-17(8-15)12-34(6-7-35-22)24-19-4-3-18(25(26,27)28)10-20(19)30-13-31-24/h2,5,8-9,11,13,18H,3-4,6-7,10,12H2,1H3,(H,29,32,33)
InChIKeyUOOKLWRLRHWOMC-UHFFFAOYSA-N
XLogP4.79
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[7-(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-[7-(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-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586572) is 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[7-(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-[7-(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-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CCC(C(F)(F)F)C5)CCO4)cc2[nH]1.
What is the InChIKey of 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is UOOKLWRLRHWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-14-32-21-9-16(11-29-23(21)33-14)15-2-5-22-17(8-15)12-34(6-7-35-22)24-19-4-3-18(25(26,27)28)10-20(19)30-13-31-24/h2,5,8-9,11,13,18H,3-4,6-7,10,12H2,1H3,(H,29,32,33).
What are the key properties of 7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-[7-(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-[7-(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 4.79, 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-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).