6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one

C27H20N2O — CID 132851384

IUPAC6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one
SMILESCc1ccc2nc3c(cc2c1)C1CC(=O)c2ccccc2N1C(c1ccccc1)=C3
InChIInChI=1S/C27H20N2O/c1-17-11-12-22-19(13-17)14-21-23(28-22)15-25(18-7-3-2-4-8-18)29-24-10-6-5-9-20(24)27(30)16-26(21)29/h2-15,26H,16H2,1H3
InChIKeyOPNJKYDBPCGNRY-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.19
Rot. Bonds1

About 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one

6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one (PubChem CID 132851384) has the molecular formula C27H20N2O and a molecular weight of 388.47 g/mol. Its IUPAC name is 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one
PubChem CID132851384
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one
SMILESCc1ccc2nc3c(cc2c1)C1CC(=O)c2ccccc2N1C(c1ccccc1)=C3
InChIInChI=1S/C27H20N2O/c1-17-11-12-22-19(13-17)14-21-23(28-22)15-25(18-7-3-2-4-8-18)29-24-10-6-5-9-20(24)27(30)16-26(21)29/h2-15,26H,16H2,1H3
InChIKeyOPNJKYDBPCGNRY-UHFFFAOYSA-N
XLogP6.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one?
The IUPAC name of 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one (CID 132851384) is 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one.
What is the SMILES notation for 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one?
The canonical SMILES for 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one is Cc1ccc2nc3c(cc2c1)C1CC(=O)c2ccccc2N1C(c1ccccc1)=C3.
What is the InChIKey of 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one?
The InChIKey is OPNJKYDBPCGNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O/c1-17-11-12-22-19(13-17)14-21-23(28-22)15-25(18-7-3-2-4-8-18)29-24-10-6-5-9-20(24)27(30)16-26(21)29/h2-15,26H,16H2,1H3.
What are the key properties of 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one?
6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one has a molecular weight of 388.47 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-13-phenyl-10,14-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,9,12,15,17,19-nonaen-21-one is sourced from PubChem (CID 132851384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).