[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol

C20H24BrN3O2 — CID 67609034

IUPAC[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol
SMILESCC1(C)CCc2nc(CO)nc(N3CCOc4ccc(Br)cc4C3)c2C1
InChIInChI=1S/C20H24BrN3O2/c1-20(2)6-5-16-15(10-20)19(23-18(12-25)22-16)24-7-8-26-17-4-3-14(21)9-13(17)11-24/h3-4,9,25H,5-8,10-12H2,1-2H3
InChIKeyQIMIQJDOCYSGRP-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.65
Rot. Bonds2

About [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol

[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol (PubChem CID 67609034) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol.

Molecular Properties

Compound Name[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol
PubChem CID67609034
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol
SMILESCC1(C)CCc2nc(CO)nc(N3CCOc4ccc(Br)cc4C3)c2C1
InChIInChI=1S/C20H24BrN3O2/c1-20(2)6-5-16-15(10-20)19(23-18(12-25)22-16)24-7-8-26-17-4-3-14(21)9-13(17)11-24/h3-4,9,25H,5-8,10-12H2,1-2H3
InChIKeyQIMIQJDOCYSGRP-UHFFFAOYSA-N
XLogP3.65
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol?
The IUPAC name of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol (CID 67609034) is [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol.
What is the SMILES notation for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol?
The canonical SMILES for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol is CC1(C)CCc2nc(CO)nc(N3CCOc4ccc(Br)cc4C3)c2C1.
What is the InChIKey of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol?
The InChIKey is QIMIQJDOCYSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-20(2)6-5-16-15(10-20)19(23-18(12-25)22-16)24-7-8-26-17-4-3-14(21)9-13(17)11-24/h3-4,9,25H,5-8,10-12H2,1-2H3.
What are the key properties of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol?
[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol has a molecular weight of 418.34 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methanol is sourced from PubChem (CID 67609034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).