(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H17FN2O2 — CID 98168264

IUPAC(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C18H17FN2O2/c1-11-3-8-16-14(9-11)15-10-18(2,23-16)21(17(22)20-15)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,20,22)/t15-,18+/m1/s1
InChIKeyOWLCXSOAPCDYRZ-QAPCUYQASA-N
MW312.34 g/mol
LogP3.90
Rot. Bonds1

About (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98168264) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98168264
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C18H17FN2O2/c1-11-3-8-16-14(9-11)15-10-18(2,23-16)21(17(22)20-15)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,20,22)/t15-,18+/m1/s1
InChIKeyOWLCXSOAPCDYRZ-QAPCUYQASA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

10-(3,4-dimethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430258
(1R,9R)-10-(3,4-dimethoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183417
(1S,9R)-10-(3,4-dimethoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51025024
(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 866729
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,9R)-10-(3-methoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183378
(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
4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
(1R,9S)-4-chloro-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 98168181
methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168219
methyl (1R,9R)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386362
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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98168264) is (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is OWLCXSOAPCDYRZ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-11-3-8-16-14(9-11)15-10-18(2,23-16)21(17(22)20-15)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,20,22)/t15-,18+/m1/s1.
What are the key properties of (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 312.34 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98168264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).