7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C26H26F2N6O — CID 57389582

IUPAC7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc6nc(C(F)F)[nH]c6c5)cc4C3)c2C1
InChIInChI=1S/C26H26F2N6O/c1-26(2)6-5-19-18(11-26)25(31-14-30-19)34-7-8-35-21-4-3-15(9-17(21)13-34)16-10-20-23(29-12-16)33-24(32-20)22(27)28/h3-4,9-10,12,14,22H,5-8,11,13H2,1-2H3,(H,29,32,33)
InChIKeyYPKZQYBAAACXHC-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.27
Rot. Bonds3

About 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 57389582) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID57389582
Molecular FormulaC26H26F2N6O
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc6nc(C(F)F)[nH]c6c5)cc4C3)c2C1
InChIInChI=1S/C26H26F2N6O/c1-26(2)6-5-19-18(11-26)25(31-14-30-19)34-7-8-35-21-4-3-15(9-17(21)13-34)16-10-20-23(29-12-16)33-24(32-20)22(27)28/h3-4,9-10,12,14,22H,5-8,11,13H2,1-2H3,(H,29,32,33)
InChIKeyYPKZQYBAAACXHC-UHFFFAOYSA-N
XLogP5.27
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-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-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 57389582) is 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc6nc(C(F)F)[nH]c6c5)cc4C3)c2C1.
What is the InChIKey of 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is YPKZQYBAAACXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-26(2)6-5-19-18(11-26)25(31-14-30-19)34-7-8-35-21-4-3-15(9-17(21)13-34)16-10-20-23(29-12-16)33-24(32-20)22(27)28/h3-4,9-10,12,14,22H,5-8,11,13H2,1-2H3,(H,29,32,33).
What are the key properties of 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 476.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-6-yl]-4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 57389582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).