(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone

C16H14BrNO2 — CID 84609317

IUPAC(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCOc3cc(Br)ccc32)c1
InChIInChI=1S/C16H14BrNO2/c1-11-3-2-4-12(9-11)16(19)18-7-8-20-15-10-13(17)5-6-14(15)18/h2-6,9-10H,7-8H2,1H3
InChIKeyDKNHMHJPPISTJP-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.80
Rot. Bonds1

About (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone

(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone (PubChem CID 84609317) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
PubChem CID84609317
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCOc3cc(Br)ccc32)c1
InChIInChI=1S/C16H14BrNO2/c1-11-3-2-4-12(9-11)16(19)18-7-8-20-15-10-13(17)5-6-14(15)18/h2-6,9-10H,7-8H2,1H3
InChIKeyDKNHMHJPPISTJP-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Mazapertine
CID 60820
Azepan-1-yl-{3-[4-(2-ethoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10835967
Azepan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797167
4-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 5295598
4-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10939222
Azocan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797769
N,N-Dibutyl-3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-benzamide
CID 11798397
2-Methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
[3-(tert-butyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl](2-methylphenyl)methanone
CID 3554908
3-[[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzamide
CID 10522025
N-Cyclohexyl-3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-N-methyl-benzamide
CID 10599634
2-Methyl-4-(2-oxo-2-phenyl-ethyl)-4H-benzo[1,4]oxazin-3-one
CID 652084

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone?
The IUPAC name of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone (CID 84609317) is (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCOc3cc(Br)ccc32)c1.
What is the InChIKey of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone?
The InChIKey is DKNHMHJPPISTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-3-2-4-12(9-11)16(19)18-7-8-20-15-10-13(17)5-6-14(15)18/h2-6,9-10H,7-8H2,1H3.
What are the key properties of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone?
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone has a molecular weight of 332.20 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 84609317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).