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

C18H15N2O4- — CID 7183373

IUPAC3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
SMILESC[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)[O-])c1)c1ccccc1O2
InChIInChI=1S/C18H16N2O4/c1-18-10-14(13-7-2-3-8-15(13)24-18)19-17(23)20(18)12-6-4-5-11(9-12)16(21)22/h2-9,14H,10H2,1H3,(H,19,23)(H,21,22)/p-1/t14-,18-/m0/s1
InChIKeyVCKXLTWFHBRJCE-KSSFIOAISA-M
MW323.33 g/mol
LogP1.82
Rot. Bonds2

About 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

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 (PubChem CID 7183373) has the molecular formula C18H15N2O4- and a molecular weight of 323.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
PubChem CID7183373
Molecular FormulaC18H15N2O4-
Molecular Weight323.33 g/mol
Exact Mass323.10
IUPAC Name3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
SMILESC[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)[O-])c1)c1ccccc1O2
InChIInChI=1S/C18H16N2O4/c1-18-10-14(13-7-2-3-8-15(13)24-18)19-17(23)20(18)12-6-4-5-11(9-12)16(21)22/h2-9,14H,10H2,1H3,(H,19,23)(H,21,22)/p-1/t14-,18-/m0/s1
InChIKeyVCKXLTWFHBRJCE-KSSFIOAISA-M
XLogP1.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-cyclopentyl-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 40500897
N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 98201941
(1S,9S)-10-(3-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6952219
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
N-(2-methoxyphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 46251123
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
3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 15992364
10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 20851798
N-[4-(acetylsulfamoyl)phenyl]-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 46251134
10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 5239348
(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 98168147
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)[O-])c1)c1ccccc1O2.
What is the InChIKey of 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?
The InChIKey is VCKXLTWFHBRJCE-KSSFIOAISA-M. The full InChI is InChI=1S/C18H16N2O4/c1-18-10-14(13-7-2-3-8-15(13)24-18)19-17(23)20(18)12-6-4-5-11(9-12)16(21)22/h2-9,14H,10H2,1H3,(H,19,23)(H,21,22)/p-1/t14-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 323.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7183373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).