(1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

C29H23NO — CID 98533218

IUPAC(1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESC[C@@H]1N2[C@@]3(c4ccccc4)O[C@@](c4ccccc4)(c4ccccc43)[C@@]12c1ccccc1
InChIInChI=1S/C29H23NO/c1-21-27(22-13-5-2-6-14-22)28(23-15-7-3-8-16-23)25-19-11-12-20-26(25)29(31-28,30(21)27)24-17-9-4-10-18-24/h2-21H,1H3/t21-,27-,28-,29-,30?/m0/s1
InChIKeyMHVFAOMRYBUSQM-XPGUIZNYSA-N
MW401.51 g/mol
LogP5.77
Rot. Bonds3

About (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

(1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (PubChem CID 98533218) has the molecular formula C29H23NO and a molecular weight of 401.51 g/mol. Its IUPAC name is (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
PubChem CID98533218
Molecular FormulaC29H23NO
Molecular Weight401.51 g/mol
Exact Mass401.18
IUPAC Name(1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESC[C@@H]1N2[C@@]3(c4ccccc4)O[C@@](c4ccccc4)(c4ccccc43)[C@@]12c1ccccc1
InChIInChI=1S/C29H23NO/c1-21-27(22-13-5-2-6-14-22)28(23-15-7-3-8-16-23)25-19-11-12-20-26(25)29(31-28,30(21)27)24-17-9-4-10-18-24/h2-21H,1H3/t21-,27-,28-,29-,30?/m0/s1
InChIKeyMHVFAOMRYBUSQM-XPGUIZNYSA-N
XLogP5.77
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate
CID 11145694
11,11-dimethyl-1,8-diphenyl-9,10-dioxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 12742317
(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98509228
1-fluoro-2,3-dimethyl-2-phenylaziridine
CID 12547280
[(2R,3S)-1,3-dimethyl-2-phenylaziridin-2-yl]-trimethylsilane
CID 162413159
2,3,5,6-tetramethyl-2,3-diphenyl-1,4-dioxane
CID 154019435
(2S,3S,3aS,5S,6S,6aS)-3,6-dimethyl-2,3a,5,6a-tetraphenyl-3,6-dihydrofuro[3,2-b]furan-2,5-diol
CID 15650117
1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile
CID 22016377
(1S,9S,10R)-10-tert-butyl-1,9-diphenyl-12-sulfanylidene-13-oxa-11-thia-12λ5-phosphatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 102008224
(2S,6S,8S,12S,14S)-4,4,10,10-tetramethyl-2',2'-diphenylspiro[3,5,9,11,13-pentaoxatetracyclo[5.5.2.02,6.08,12]tetradecane-14,3'-oxirane]
CID 10741578
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane
CID 16688767

Frequently Asked Questions

What is the IUPAC name of (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The IUPAC name of (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (CID 98533218) is (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The canonical SMILES for (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is C[C@@H]1N2[C@@]3(c4ccccc4)O[C@@](c4ccccc4)(c4ccccc43)[C@@]12c1ccccc1.
What is the InChIKey of (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The InChIKey is MHVFAOMRYBUSQM-XPGUIZNYSA-N. The full InChI is InChI=1S/C29H23NO/c1-21-27(22-13-5-2-6-14-22)28(23-15-7-3-8-16-23)25-19-11-12-20-26(25)29(31-28,30(21)27)24-17-9-4-10-18-24/h2-21H,1H3/t21-,27-,28-,29-,30?/m0/s1.
What are the key properties of (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
(1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene has a molecular weight of 401.51 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is sourced from PubChem (CID 98533218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).