6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione

C24H18BrClN2O4 — CID 66502730

IUPAC6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione
SMILESO=c1c2cc(Br)ccc2n(Cc2ccc3c(c2)OCCCO3)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClN2O4/c25-16-3-8-20-19(13-16)23(29)28(18-6-4-17(26)5-7-18)24(30)27(20)14-15-2-9-21-22(12-15)32-11-1-10-31-21/h2-9,12-13H,1,10-11,14H2
InChIKeyKRARXHCQSMQECV-UHFFFAOYSA-N
MW513.78 g/mol
LogP4.78
Rot. Bonds3

About 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione

6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione (PubChem CID 66502730) has the molecular formula C24H18BrClN2O4 and a molecular weight of 513.78 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione
PubChem CID66502730
Molecular FormulaC24H18BrClN2O4
Molecular Weight513.78 g/mol
Exact Mass512.01
IUPAC Name6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione
SMILESO=c1c2cc(Br)ccc2n(Cc2ccc3c(c2)OCCCO3)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClN2O4/c25-16-3-8-20-19(13-16)23(29)28(18-6-4-17(26)5-7-18)24(30)27(20)14-15-2-9-21-22(12-15)32-11-1-10-31-21/h2-9,12-13H,1,10-11,14H2
InChIKeyKRARXHCQSMQECV-UHFFFAOYSA-N
XLogP4.78
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.78
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione
CID 66502699
6-bromo-3-(4-chlorophenyl)-1-[2-(furan-2-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 17197912
6-bromo-3-(3-chlorophenyl)-1-[(3-methylphenyl)methyl]quinazoline-2,4-dione
CID 17190267
3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 66502624
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
CID 66502625
6-bromo-1-[(3,4-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]quinazoline-2,4-dione
CID 178020558
7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609340
4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
CID 133286941
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 84611768
2-[4-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763349
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione (CID 66502730) is 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione is O=c1c2cc(Br)ccc2n(Cc2ccc3c(c2)OCCCO3)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione?
The InChIKey is KRARXHCQSMQECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O4/c25-16-3-8-20-19(13-16)23(29)28(18-6-4-17(26)5-7-18)24(30)27(20)14-15-2-9-21-22(12-15)32-11-1-10-31-21/h2-9,12-13H,1,10-11,14H2.
What are the key properties of 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione?
6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione has a molecular weight of 513.78 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione is sourced from PubChem (CID 66502730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).