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

C30H35FN6O — CID 59586537

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

4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586537) has the molecular formula C30H35FN6O and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 59586537
• Molecular Formula: C30H35FN6O
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.29
• IUPAC Name: 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CCCCF)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
• InChI: InChI=1S/C30H35FN6O/c1-19-33-25-15-21(17-32-28(25)34-19)20-7-8-26-22(14-20)18-37(12-13-38-26)29-23-16-30(2,3)10-9-24(23)35-27(36-29)6-4-5-11-31/h7-8,14-15,17H,4-6,9-13,16,18H2,1-3H3,(H,32,33,34)
• InChIKey: YNDLYIUWJIADPP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586537) is 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CCCCF)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.

What is the InChIKey of 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is YNDLYIUWJIADPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O/c1-19-33-25-15-21(17-32-28(25)34-19)20-7-8-26-22(14-20)18-37(12-13-38-26)29-23-16-30(2,3)10-9-24(23)35-27(36-29)6-4-5-11-31/h7-8,14-15,17H,4-6,9-13,16,18H2,1-3H3,(H,32,33,34).

What are the key properties of 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 514.65 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-fluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).