3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid

C18H15BrN2O4 — CID 7183416

IUPAC3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
SMILESC[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)O)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C18H15BrN2O4/c1-18-9-14(13-8-11(19)5-6-15(13)25-18)20-17(24)21(18)12-4-2-3-10(7-12)16(22)23/h2-8,14H,9H2,1H3,(H,20,24)(H,22,23)/t14-,18-/m1/s1
InChIKeyQIGOPTFSXXLNFF-RDTXWAMCSA-N
MW403.23 g/mol
LogP3.92
Rot. Bonds2

About 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid

3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid (PubChem CID 7183416) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
PubChem CID7183416
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
SMILESC[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)O)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C18H15BrN2O4/c1-18-9-14(13-8-11(19)5-6-15(13)25-18)20-17(24)21(18)12-4-2-3-10(7-12)16(22)23/h2-8,14H,9H2,1H3,(H,20,24)(H,22,23)/t14-,18-/m1/s1
InChIKeyQIGOPTFSXXLNFF-RDTXWAMCSA-N
XLogP3.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid with MolForge

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Related Compounds

(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 99110943
10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46507610
(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98194644
4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 170703073
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate
CID 98462446
N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 92715291
4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18579298
4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 4084295
(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 92699991
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373
3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid
CID 95732621

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid?
The IUPAC name of 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid (CID 7183416) is 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid.
What is the SMILES notation for 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid?
The canonical SMILES for 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid is C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)O)c1)c1cc(Br)ccc1O2.
What is the InChIKey of 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid?
The InChIKey is QIGOPTFSXXLNFF-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-18-9-14(13-8-11(19)5-6-15(13)25-18)20-17(24)21(18)12-4-2-3-10(7-12)16(22)23/h2-8,14H,9H2,1H3,(H,20,24)(H,22,23)/t14-,18-/m1/s1.
What are the key properties of 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid?
3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid has a molecular weight of 403.23 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid is sourced from PubChem (CID 7183416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).