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

C20H23BrClN3O — CID 67617951

IUPAC7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1(C)CCc2nc(CCl)nc(N3CCOc4ccc(Br)cc4C3)c2C1
InChIInChI=1S/C20H23BrClN3O/c1-20(2)6-5-16-15(10-20)19(24-18(11-22)23-16)25-7-8-26-17-4-3-14(21)9-13(17)12-25/h3-4,9H,5-8,10-12H2,1-2H3
InChIKeyJTAROZSZRILUJI-UHFFFAOYSA-N
MW436.78 g/mol
LogP4.89
Rot. Bonds2

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

7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 67617951) has the molecular formula C20H23BrClN3O and a molecular weight of 436.78 g/mol. Its IUPAC name is 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID67617951
Molecular FormulaC20H23BrClN3O
Molecular Weight436.78 g/mol
Exact Mass435.07
IUPAC Name7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1(C)CCc2nc(CCl)nc(N3CCOc4ccc(Br)cc4C3)c2C1
InChIInChI=1S/C20H23BrClN3O/c1-20(2)6-5-16-15(10-20)19(24-18(11-22)23-16)25-7-8-26-17-4-3-14(21)9-13(17)12-25/h3-4,9H,5-8,10-12H2,1-2H3
InChIKeyJTAROZSZRILUJI-UHFFFAOYSA-N
XLogP4.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.78
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 67617951) is 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is CC1(C)CCc2nc(CCl)nc(N3CCOc4ccc(Br)cc4C3)c2C1.
What is the InChIKey of 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JTAROZSZRILUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN3O/c1-20(2)6-5-16-15(10-20)19(24-18(11-22)23-16)25-7-8-26-17-4-3-14(21)9-13(17)12-25/h3-4,9H,5-8,10-12H2,1-2H3.
What are the key properties of 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 436.78 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-(chloromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 67617951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).