4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C29H31FN4O — CID 59586260

IUPAC4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1=Nc2cc(-c3ccc4c(c3)CN(c3nc(CF)nc5c3CC(C)(C)CC5)CCO4)ccc2C1
InChIInChI=1S/C29H31FN4O/c1-18-12-21-5-4-20(14-25(21)31-18)19-6-7-26-22(13-19)17-34(10-11-35-26)28-23-15-29(2,3)9-8-24(23)32-27(16-30)33-28/h4-7,13-14H,8-12,15-17H2,1-3H3
InChIKeyDRUURZVEMKNCBQ-UHFFFAOYSA-N
MW470.59 g/mol
LogP6.18
Rot. Bonds3

About 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586260) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586260
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC Name4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1=Nc2cc(-c3ccc4c(c3)CN(c3nc(CF)nc5c3CC(C)(C)CC5)CCO4)ccc2C1
InChIInChI=1S/C29H31FN4O/c1-18-12-21-5-4-20(14-25(21)31-18)19-6-7-26-22(13-19)17-34(10-11-35-26)28-23-15-29(2,3)9-8-24(23)32-27(16-30)33-28/h4-7,13-14H,8-12,15-17H2,1-3H3
InChIKeyDRUURZVEMKNCBQ-UHFFFAOYSA-N
XLogP6.18
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586260) is 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1=Nc2cc(-c3ccc4c(c3)CN(c3nc(CF)nc5c3CC(C)(C)CC5)CCO4)ccc2C1.
What is the InChIKey of 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DRUURZVEMKNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c1-18-12-21-5-4-20(14-25(21)31-18)19-6-7-26-22(13-19)17-34(10-11-35-26)28-23-15-29(2,3)9-8-24(23)32-27(16-30)33-28/h4-7,13-14H,8-12,15-17H2,1-3H3.
What are the key properties of 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 470.59 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).