(12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one

C22H23NO2 — CID 11313608

IUPAC(12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one
SMILESCn1c(=O)c2c(c3ccccc31)O[C@@H]1C=CC(=C3CCCCC3)[C@@H]1C2
InChIInChI=1S/C22H23NO2/c1-23-19-10-6-5-9-16(19)21-18(22(23)24)13-17-15(11-12-20(17)25-21)14-7-3-2-4-8-14/h5-6,9-12,17,20H,2-4,7-8,13H2,1H3/t17-,20+/m0/s1
InChIKeyKPESQRJQCUWAHW-FXAWDEMLSA-N
MW333.43 g/mol
LogP4.29
Rot. Bonds

About (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one

(12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one (PubChem CID 11313608) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one.

Molecular Properties

Compound Name(12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one
PubChem CID11313608
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one
SMILESCn1c(=O)c2c(c3ccccc31)O[C@@H]1C=CC(=C3CCCCC3)[C@@H]1C2
InChIInChI=1S/C22H23NO2/c1-23-19-10-6-5-9-16(19)21-18(22(23)24)13-17-15(11-12-20(17)25-21)14-7-3-2-4-8-14/h5-6,9-12,17,20H,2-4,7-8,13H2,1H3/t17-,20+/m0/s1
InChIKeyKPESQRJQCUWAHW-FXAWDEMLSA-N
XLogP4.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one?
The IUPAC name of (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one (CID 11313608) is (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one.
What is the SMILES notation for (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one?
The canonical SMILES for (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one is Cn1c(=O)c2c(c3ccccc31)O[C@@H]1C=CC(=C3CCCCC3)[C@@H]1C2.
What is the InChIKey of (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one?
The InChIKey is KPESQRJQCUWAHW-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H23NO2/c1-23-19-10-6-5-9-16(19)21-18(22(23)24)13-17-15(11-12-20(17)25-21)14-7-3-2-4-8-14/h5-6,9-12,17,20H,2-4,7-8,13H2,1H3/t17-,20+/m0/s1.
What are the key properties of (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one?
(12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one has a molecular weight of 333.43 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,16R)-13-cyclohexylidene-8-methyl-17-oxa-8-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one is sourced from PubChem (CID 11313608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).