(4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one

C17H14BrNO3 — CID 51688693

IUPAC(4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one
SMILESCOc1ccc2c(c1)[C@@H](C)N1C(=O)c3cc(Br)ccc3[C@@H]1O2
InChIInChI=1S/C17H14BrNO3/c1-9-13-8-11(21-2)4-6-15(13)22-17-12-5-3-10(18)7-14(12)16(20)19(9)17/h3-9,17H,1-2H3/t9-,17+/m1/s1
InChIKeyWHKBCPQATIEFFO-XLFHBGCDSA-N
MW360.21 g/mol
LogP4.07
Rot. Bonds1

About (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one

(4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one (PubChem CID 51688693) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one.

Molecular Properties

Compound Name(4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one
PubChem CID51688693
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one
SMILESCOc1ccc2c(c1)[C@@H](C)N1C(=O)c3cc(Br)ccc3[C@@H]1O2
InChIInChI=1S/C17H14BrNO3/c1-9-13-8-11(21-2)4-6-15(13)22-17-12-5-3-10(18)7-14(12)16(20)19(9)17/h3-9,17H,1-2H3/t9-,17+/m1/s1
InChIKeyWHKBCPQATIEFFO-XLFHBGCDSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4bR,10S)-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one
CID 51688704
2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673847
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
2-(4-bromo-2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114709925
2-(4-bromo-2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114715455
8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one
CID 135059085
2-(4-bromo-2-chlorophenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672447
3-(5-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 139483267
(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837627
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
2-bromo-6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 162645614
2-chloro-5-methoxy-1-benzofuran-3-one
CID 46187269

Frequently Asked Questions

What is the IUPAC name of (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one?
The IUPAC name of (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one (CID 51688693) is (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one.
What is the SMILES notation for (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one?
The canonical SMILES for (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one is COc1ccc2c(c1)[C@@H](C)N1C(=O)c3cc(Br)ccc3[C@@H]1O2.
What is the InChIKey of (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one?
The InChIKey is WHKBCPQATIEFFO-XLFHBGCDSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-9-13-8-11(21-2)4-6-15(13)22-17-12-5-3-10(18)7-14(12)16(20)19(9)17/h3-9,17H,1-2H3/t9-,17+/m1/s1.
What are the key properties of (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one?
(4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one has a molecular weight of 360.21 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,10R)-2-bromo-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one is sourced from PubChem (CID 51688693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).