(1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one

C25H27NO2 — CID 101431558

IUPAC(1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one
SMILESCCCC[C@]12C=C(C)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@@]31CC(=O)O2
InChIInChI=1S/C25H27NO2/c1-3-4-14-24-15-18(2)23-25(24,16-22(27)28-24)20-12-8-9-13-21(20)26(23)17-19-10-6-5-7-11-19/h5-13,15,23H,3-4,14,16-17H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeyALCJAHHYMBOWSW-SDHOMARFSA-N
MW373.50 g/mol
LogP5.15
Rot. Bonds5

About (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one

(1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one (PubChem CID 101431558) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name(1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one
PubChem CID101431558
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one
SMILESCCCC[C@]12C=C(C)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@@]31CC(=O)O2
InChIInChI=1S/C25H27NO2/c1-3-4-14-24-15-18(2)23-25(24,16-22(27)28-24)20-12-8-9-13-21(20)26(23)17-19-10-6-5-7-11-19/h5-13,15,23H,3-4,14,16-17H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeyALCJAHHYMBOWSW-SDHOMARFSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one (CID 101431558) is (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one is CCCC[C@]12C=C(C)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@@]31CC(=O)O2.
What is the InChIKey of (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one?
The InChIKey is ALCJAHHYMBOWSW-SDHOMARFSA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-4-14-24-15-18(2)23-25(24,16-22(27)28-24)20-12-8-9-13-21(20)26(23)17-19-10-6-5-7-11-19/h5-13,15,23H,3-4,14,16-17H2,1-2H3/t23-,24-,25-/m0/s1.
What are the key properties of (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one?
(1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one has a molecular weight of 373.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S)-8-benzyl-12-butyl-10-methyl-13-oxa-8-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 101431558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).