(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

C17H14BrNO4 — CID 91095271

IUPAC(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESCc1ccc([C@H]2C3=C(COC3=O)N=C3COCC(=O)C32)cc1Br
InChIInChI=1S/C17H14BrNO4/c1-8-2-3-9(4-10(8)18)14-15-11(5-22-7-13(15)20)19-12-6-23-17(21)16(12)14/h2-4,14-15H,5-7H2,1H3/t14-,15?/m1/s1
InChIKeyNMWZMZAJRSOJDS-GICMACPYSA-N
MW376.21 g/mol
LogP2.32
Rot. Bonds1

About (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione (PubChem CID 91095271) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.

Molecular Properties

Compound Name(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
PubChem CID91095271
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESCc1ccc([C@H]2C3=C(COC3=O)N=C3COCC(=O)C32)cc1Br
InChIInChI=1S/C17H14BrNO4/c1-8-2-3-9(4-10(8)18)14-15-11(5-22-7-13(15)20)19-12-6-23-17(21)16(12)14/h2-4,14-15H,5-7H2,1H3/t14-,15?/m1/s1
InChIKeyNMWZMZAJRSOJDS-GICMACPYSA-N
XLogP2.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione with MolForge

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Related Compounds

8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91178962
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10109924
(4R)-4-(3-bromo-4-methylphenyl)-1,3-oxazolidin-2-one
CID 171184420
9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18001004
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
5-(3-bromo-4-methylphenyl)imidazolidine-2,4-dione
CID 105401742
8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10269988
2-bromo-4-cyclopropyl-1-methylbenzene
CID 66521055
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187987
methyl 2-methyl-5-oxo-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 54161386
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187988

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The IUPAC name of (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione (CID 91095271) is (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.
What is the SMILES notation for (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The canonical SMILES for (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is Cc1ccc([C@H]2C3=C(COC3=O)N=C3COCC(=O)C32)cc1Br.
What is the InChIKey of (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The InChIKey is NMWZMZAJRSOJDS-GICMACPYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-8-2-3-9(4-10(8)18)14-15-11(5-22-7-13(15)20)19-12-6-23-17(21)16(12)14/h2-4,14-15H,5-7H2,1H3/t14-,15?/m1/s1.
What are the key properties of (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione has a molecular weight of 376.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is sourced from PubChem (CID 91095271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).