12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

C27H19NO3 — CID 2868950

IUPAC12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C27H19NO3/c1-30-18-13-10-17(11-14-18)26-25-24(20-8-4-5-9-22(20)31-27(25)29)23-19-7-3-2-6-16(19)12-15-21(23)28-26/h2-15,26,28H,1H3
InChIKeyRERWUIIUJAUTCA-UHFFFAOYSA-N
MW405.45 g/mol
LogP6.14
Rot. Bonds2

About 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (PubChem CID 2868950) has the molecular formula C27H19NO3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
PubChem CID2868950
Molecular FormulaC27H19NO3
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C27H19NO3/c1-30-18-13-10-17(11-14-18)26-25-24(20-8-4-5-9-22(20)31-27(25)29)23-19-7-3-2-6-16(19)12-15-21(23)28-26/h2-15,26,28H,1H3
InChIKeyRERWUIIUJAUTCA-UHFFFAOYSA-N
XLogP6.14
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The IUPAC name of 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (CID 2868950) is 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.
What is the SMILES notation for 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The canonical SMILES for 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is COc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The InChIKey is RERWUIIUJAUTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO3/c1-30-18-13-10-17(11-14-18)26-25-24(20-8-4-5-9-22(20)31-27(25)29)23-19-7-3-2-6-16(19)12-15-21(23)28-26/h2-15,26,28H,1H3.
What are the key properties of 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one has a molecular weight of 405.45 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is sourced from PubChem (CID 2868950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).