1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone

C25H21NO2 — CID 11824737

IUPAC1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone
SMILESCC(=O)N1C[C@@H]2[C@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21NO2/c1-17(27)26-16-22-23(26)25(19-12-6-3-7-13-19)21-15-9-8-14-20(21)24(22,28-25)18-10-4-2-5-11-18/h2-15,22-23H,16H2,1H3/t22-,23+,24-,25+/m1/s1
InChIKeyQHUDKWZSRQKUJQ-RCTAOEEJSA-N
MW367.45 g/mol
LogP4.06
Rot. Bonds2

About 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone

1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone (PubChem CID 11824737) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone
PubChem CID11824737
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone
SMILESCC(=O)N1C[C@@H]2[C@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21NO2/c1-17(27)26-16-22-23(26)25(19-12-6-3-7-13-19)21-15-9-8-14-20(21)24(22,28-25)18-10-4-2-5-11-18/h2-15,22-23H,16H2,1H3/t22-,23+,24-,25+/m1/s1
InChIKeyQHUDKWZSRQKUJQ-RCTAOEEJSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone?
The IUPAC name of 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone (CID 11824737) is 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone.
What is the SMILES notation for 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone?
The canonical SMILES for 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone is CC(=O)N1C[C@@H]2[C@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone?
The InChIKey is QHUDKWZSRQKUJQ-RCTAOEEJSA-N. The full InChI is InChI=1S/C25H21NO2/c1-17(27)26-16-22-23(26)25(19-12-6-3-7-13-19)21-15-9-8-14-20(21)24(22,28-25)18-10-4-2-5-11-18/h2-15,22-23H,16H2,1H3/t22-,23+,24-,25+/m1/s1.
What are the key properties of 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone?
1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone is sourced from PubChem (CID 11824737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).