4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

C21H19BrN2O2 — CID 23775445

IUPAC4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESC=CCOc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1Br
InChIInChI=1S/C21H19BrN2O2/c1-2-11-26-18-10-8-14(12-17(18)22)19-16-9-7-13-5-3-4-6-15(13)20(16)24-21(25)23-19/h2-6,8,10,12,19H,1,7,9,11H2,(H2,23,24,25)
InChIKeyOYBKWBNZGQYSAO-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.73
Rot. Bonds4

About 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (PubChem CID 23775445) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
PubChem CID23775445
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESC=CCOc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1Br
InChIInChI=1S/C21H19BrN2O2/c1-2-11-26-18-10-8-14(12-17(18)22)19-16-9-7-13-5-3-4-6-15(13)20(16)24-21(25)23-19/h2-6,8,10,12,19H,1,7,9,11H2,(H2,23,24,25)
InChIKeyOYBKWBNZGQYSAO-UHFFFAOYSA-N
XLogP4.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3803832
4-(3-bromo-4-hydroxyphenyl)-6-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 45274910
4-(4-methoxyphenyl)-3,4,5,6-tetrahydrobenzo[h]quinazolin-2(1H)-one
CID 650040
N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940301
4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 2738057
benzyl (5S)-5-(3-bromo-4-phenylmethoxyphenyl)-2-oxoimidazolidine-1-carboxylate
CID 177662247
4-(3-fluoro-4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 46830655
4-(3-Bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
CID 46831245
1-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 56065602
3-[1-(3-Bromo-4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86914297
1-(3-bromo-4-ethoxyphenyl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 104657450
1-(3-bromo-4-ethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 104657463

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (CID 23775445) is 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is C=CCOc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1Br.
What is the InChIKey of 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The InChIKey is OYBKWBNZGQYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-2-11-26-18-10-8-14(12-17(18)22)19-16-9-7-13-5-3-4-6-15(13)20(16)24-21(25)23-19/h2-6,8,10,12,19H,1,7,9,11H2,(H2,23,24,25).
What are the key properties of 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one has a molecular weight of 411.30 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 23775445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).