2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]

C18H16BrNO3 — CID 143958010

IUPAC2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]
SMILESCOc1ccc2c(c1)COc1ccc(Br)cc1C21COC(C)=N1
InChIInChI=1S/C18H16BrNO3/c1-11-20-18(10-23-11)15-5-4-14(21-2)7-12(15)9-22-17-6-3-13(19)8-16(17)18/h3-8H,9-10H2,1-2H3
InChIKeyKVDGQHVWTZVRQK-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.04
Rot. Bonds1

About 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]

2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine] (PubChem CID 143958010) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine].

Molecular Properties

Compound Name2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]
PubChem CID143958010
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]
SMILESCOc1ccc2c(c1)COc1ccc(Br)cc1C21COC(C)=N1
InChIInChI=1S/C18H16BrNO3/c1-11-20-18(10-23-11)15-5-4-14(21-2)7-12(15)9-22-17-6-3-13(19)8-16(17)18/h3-8H,9-10H2,1-2H3
InChIKeyKVDGQHVWTZVRQK-UHFFFAOYSA-N
XLogP4.04
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine] with MolForge

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Related Compounds

2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
CID 158686493
(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 158855477
5,5'-dimethoxy-3,3'-spirobi[2H-1-benzofuran]
CID 14070048
2-bromo-8-methoxy-6H-isochromeno[3,4-c]pyridine
CID 134324079
2-methoxy-6H-benzo[c]chromene
CID 10798586
2-(5-bromo-2-fluorophenyl)-7-methoxy-3,4-dihydro-1H-naphthalen-2-ol
CID 115511058
7,15-dimethoxy-11-oxatetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
CID 102343711
(4Z)-8-methoxy-3,3-dimethyl-2,6-dihydro-1-benzoxocine
CID 143056811
7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
CID 53152601
10-bromo-6a-(4-methoxyphenyl)-5H-isochromeno[3,4-b]chromene
CID 102358790
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-chloro-5-methoxyaniline
CID 66393952

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]?
The IUPAC name of 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine] (CID 143958010) is 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine].
What is the SMILES notation for 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]?
The canonical SMILES for 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine] is COc1ccc2c(c1)COc1ccc(Br)cc1C21COC(C)=N1.
What is the InChIKey of 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]?
The InChIKey is KVDGQHVWTZVRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-11-20-18(10-23-11)15-5-4-14(21-2)7-12(15)9-22-17-6-3-13(19)8-16(17)18/h3-8H,9-10H2,1-2H3.
What are the key properties of 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]?
2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine] has a molecular weight of 374.23 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine] is sourced from PubChem (CID 143958010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).