(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one

C19H21NO2 — CID 12014357

IUPAC(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one
SMILESCc1ccc([C@]23OCCCN2C(=O)[C@H]2[C@@H]3[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C19H21NO2/c1-12-3-7-15(8-4-12)19-17-14-6-5-13(11-14)16(17)18(21)20(19)9-2-10-22-19/h3-8,13-14,16-17H,2,9-11H2,1H3/t13-,14+,16+,17-,19+/m0/s1
InChIKeyDFDARCLDTICCFN-XMJRAMJNSA-N
MW295.38 g/mol
LogP2.85
Rot. Bonds1

About (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one

(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one (PubChem CID 12014357) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one.

Molecular Properties

Compound Name(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one
PubChem CID12014357
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one
SMILESCc1ccc([C@]23OCCCN2C(=O)[C@H]2[C@@H]3[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C19H21NO2/c1-12-3-7-15(8-4-12)19-17-14-6-5-13(11-14)16(17)18(21)20(19)9-2-10-22-19/h3-8,13-14,16-17H,2,9-11H2,1H3/t13-,14+,16+,17-,19+/m0/s1
InChIKeyDFDARCLDTICCFN-XMJRAMJNSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one?
The IUPAC name of (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one (CID 12014357) is (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one.
What is the SMILES notation for (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one?
The canonical SMILES for (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one is Cc1ccc([C@]23OCCCN2C(=O)[C@H]2[C@@H]3[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one?
The InChIKey is DFDARCLDTICCFN-XMJRAMJNSA-N. The full InChI is InChI=1S/C19H21NO2/c1-12-3-7-15(8-4-12)19-17-14-6-5-13(11-14)16(17)18(21)20(19)9-2-10-22-19/h3-8,13-14,16-17H,2,9-11H2,1H3/t13-,14+,16+,17-,19+/m0/s1.
What are the key properties of (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one?
(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one has a molecular weight of 295.38 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one is sourced from PubChem (CID 12014357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).