(1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one

C20H18N2O2 — CID 122401448

IUPAC(1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one
SMILESC[C@@H]1Cc2ccccc2[C@H]2[C@H]3ON=C(c4ccccc4)[C@H]3C(=O)N12
InChIInChI=1S/C20H18N2O2/c1-12-11-14-9-5-6-10-15(14)18-19-16(20(23)22(12)18)17(21-24-19)13-7-3-2-4-8-13/h2-10,12,16,18-19H,11H2,1H3/t12-,16-,18+,19+/m1/s1
InChIKeyIYXOENKYNSUMAA-YXUXOOTASA-N
MW318.38 g/mol
LogP2.93
Rot. Bonds1

About (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one

(1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one (PubChem CID 122401448) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one.

Molecular Properties

Compound Name(1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one
PubChem CID122401448
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one
SMILESC[C@@H]1Cc2ccccc2[C@H]2[C@H]3ON=C(c4ccccc4)[C@H]3C(=O)N12
InChIInChI=1S/C20H18N2O2/c1-12-11-14-9-5-6-10-15(14)18-19-16(20(23)22(12)18)17(21-24-19)13-7-3-2-4-8-13/h2-10,12,16,18-19H,11H2,1H3/t12-,16-,18+,19+/m1/s1
InChIKeyIYXOENKYNSUMAA-YXUXOOTASA-N
XLogP2.93
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one?
The IUPAC name of (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one (CID 122401448) is (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one.
What is the SMILES notation for (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one?
The canonical SMILES for (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one is C[C@@H]1Cc2ccccc2[C@H]2[C@H]3ON=C(c4ccccc4)[C@H]3C(=O)N12.
What is the InChIKey of (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one?
The InChIKey is IYXOENKYNSUMAA-YXUXOOTASA-N. The full InChI is InChI=1S/C20H18N2O2/c1-12-11-14-9-5-6-10-15(14)18-19-16(20(23)22(12)18)17(21-24-19)13-7-3-2-4-8-13/h2-10,12,16,18-19H,11H2,1H3/t12-,16-,18+,19+/m1/s1.
What are the key properties of (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one?
(1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one has a molecular weight of 318.38 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one is sourced from PubChem (CID 122401448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).