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

C31H36FN5O — CID 59586166

IUPAC1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc2c(c(N3CCOc4ccc(-c5ccc6c(c5)N=C(CF)C6)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C31H36FN5O/c1-31(2)10-9-26-25(16-31)30(35-29(34-26)19-36(3)4)37-11-12-38-28-8-7-20(13-23(28)18-37)21-5-6-22-14-24(17-32)33-27(22)15-21/h5-8,13,15H,9-12,14,16-19H2,1-4H3
InChIKeyLXYZDDMLRNUYMB-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.72
Rot. Bonds5

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

1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine (PubChem CID 59586166) has the molecular formula C31H36FN5O and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
PubChem CID59586166
Molecular FormulaC31H36FN5O
Molecular Weight513.66 g/mol
Exact Mass513.29
IUPAC Name1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc2c(c(N3CCOc4ccc(-c5ccc6c(c5)N=C(CF)C6)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C31H36FN5O/c1-31(2)10-9-26-25(16-31)30(35-29(34-26)19-36(3)4)37-11-12-38-28-8-7-20(13-23(28)18-37)21-5-6-22-14-24(17-32)33-27(22)15-21/h5-8,13,15H,9-12,14,16-19H2,1-4H3
InChIKeyLXYZDDMLRNUYMB-UHFFFAOYSA-N
XLogP5.72
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine (CID 59586166) is 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1nc2c(c(N3CCOc4ccc(-c5ccc6c(c5)N=C(CF)C6)cc4C3)n1)CC(C)(C)CC2.
What is the InChIKey of 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is LXYZDDMLRNUYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O/c1-31(2)10-9-26-25(16-31)30(35-29(34-26)19-36(3)4)37-11-12-38-28-8-7-20(13-23(28)18-37)21-5-6-22-14-24(17-32)33-27(22)15-21/h5-8,13,15H,9-12,14,16-19H2,1-4H3.
What are the key properties of 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 513.66 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59586166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).