1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione

C23H23BrN2O5 — CID 15999351

IUPAC1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione
SMILESCOc1cc2c(=O)n(C3CCCC3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C23H23BrN2O5/c1-30-20-11-17-18(12-21(20)31-2)25(13-19(27)14-6-5-7-15(24)10-14)23(29)26(22(17)28)16-8-3-4-9-16/h5-7,10-12,16H,3-4,8-9,13H2,1-2H3
InChIKeyNGHBVXSBZHNEKQ-UHFFFAOYSA-N
MW487.35 g/mol
LogP3.94
Rot. Bonds6

About 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione

1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione (PubChem CID 15999351) has the molecular formula C23H23BrN2O5 and a molecular weight of 487.35 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione
PubChem CID15999351
Molecular FormulaC23H23BrN2O5
Molecular Weight487.35 g/mol
Exact Mass486.08
IUPAC Name1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione
SMILESCOc1cc2c(=O)n(C3CCCC3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C23H23BrN2O5/c1-30-20-11-17-18(12-21(20)31-2)25(13-19(27)14-6-5-7-15(24)10-14)23(29)26(22(17)28)16-8-3-4-9-16/h5-7,10-12,16H,3-4,8-9,13H2,1-2H3
InChIKeyNGHBVXSBZHNEKQ-UHFFFAOYSA-N
XLogP3.94
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione?
The IUPAC name of 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione (CID 15999351) is 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione.
What is the SMILES notation for 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione?
The canonical SMILES for 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione is COc1cc2c(=O)n(C3CCCC3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC.
What is the InChIKey of 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione?
The InChIKey is NGHBVXSBZHNEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O5/c1-30-20-11-17-18(12-21(20)31-2)25(13-19(27)14-6-5-7-15(24)10-14)23(29)26(22(17)28)16-8-3-4-9-16/h5-7,10-12,16H,3-4,8-9,13H2,1-2H3.
What are the key properties of 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione?
1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione has a molecular weight of 487.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione is sourced from PubChem (CID 15999351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).