12-(4-ethoxyphenyl)-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

C28H21NO3 — CID 2868128

IUPAC12-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C28H21NO3/c1-2-31-19-14-11-18(12-15-19)27-26-25(21-9-5-6-10-23(21)32-28(26)30)24-20-8-4-3-7-17(20)13-16-22(24)29-27/h3-16,27,29H,2H2,1H3
InChIKeyPTLBVQKAPUXOIW-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.53
Rot. Bonds3

About 12-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 2868128) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is 12-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 CID2868128
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name12-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C28H21NO3/c1-2-31-19-14-11-18(12-15-19)27-26-25(21-9-5-6-10-23(21)32-28(26)30)24-20-8-4-3-7-17(20)13-16-22(24)29-27/h3-16,27,29H,2H2,1H3
InChIKeyPTLBVQKAPUXOIW-UHFFFAOYSA-N
XLogP6.53
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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 2868128) is 12-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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 CCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1.
What is the InChIKey of 12-(4-ethoxyphenyl)-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 PTLBVQKAPUXOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3/c1-2-31-19-14-11-18(12-15-19)27-26-25(21-9-5-6-10-23(21)32-28(26)30)24-20-8-4-3-7-17(20)13-16-22(24)29-27/h3-16,27,29H,2H2,1H3.
What are the key properties of 12-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 419.48 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-ethoxyphenyl)-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 2868128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).