(1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one

C21H20N2O2 — CID 101270926

IUPAC(1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one
SMILESCc1ccc(C23Nc4ccccc4N2C(=O)[C@H]2[C@@H]3[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C21H20N2O2/c1-12-6-8-13(9-7-12)21-19-17-11-10-16(25-17)18(19)20(24)23(21)15-5-3-2-4-14(15)22-21/h2-9,16-19,22H,10-11H2,1H3/t16-,17+,18-,19+,21?/m1/s1
InChIKeyIIALQWWGBQELTE-RCFAPAATSA-N
MW332.40 g/mol
LogP3.41
Rot. Bonds1

About (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one

(1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one (PubChem CID 101270926) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one.

Molecular Properties

Compound Name(1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one
PubChem CID101270926
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one
SMILESCc1ccc(C23Nc4ccccc4N2C(=O)[C@H]2[C@@H]3[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C21H20N2O2/c1-12-6-8-13(9-7-12)21-19-17-11-10-16(25-17)18(19)20(24)23(21)15-5-3-2-4-14(15)22-21/h2-9,16-19,22H,10-11H2,1H3/t16-,17+,18-,19+,21?/m1/s1
InChIKeyIIALQWWGBQELTE-RCFAPAATSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one?
The IUPAC name of (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one (CID 101270926) is (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one.
What is the SMILES notation for (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one?
The canonical SMILES for (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one is Cc1ccc(C23Nc4ccccc4N2C(=O)[C@H]2[C@@H]3[C@@H]3CC[C@H]2O3)cc1.
What is the InChIKey of (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one?
The InChIKey is IIALQWWGBQELTE-RCFAPAATSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-12-6-8-13(9-7-12)21-19-17-11-10-16(25-17)18(19)20(24)23(21)15-5-3-2-4-14(15)22-21/h2-9,16-19,22H,10-11H2,1H3/t16-,17+,18-,19+,21?/m1/s1.
What are the key properties of (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one?
(1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one has a molecular weight of 332.40 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13S,14R)-3-(4-methylphenyl)-17-oxa-4,11-diazapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-5,7,9-trien-12-one is sourced from PubChem (CID 101270926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).