6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C23H23NO3 — CID 11595671

IUPAC6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(O)c1c(-c2ccccc2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C23H23NO3/c1-14(25)19-18-13-16-9-5-11-24-12-6-10-17(21(16)24)22(18)27-23(26)20(19)15-7-3-2-4-8-15/h2-4,7-8,13-14,25H,5-6,9-12H2,1H3
InChIKeyUDQGAKRLGPDELN-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.21
Rot. Bonds2

About 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 11595671) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID11595671
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(O)c1c(-c2ccccc2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C23H23NO3/c1-14(25)19-18-13-16-9-5-11-24-12-6-10-17(21(16)24)22(18)27-23(26)20(19)15-7-3-2-4-8-15/h2-4,7-8,13-14,25H,5-6,9-12H2,1H3
InChIKeyUDQGAKRLGPDELN-UHFFFAOYSA-N
XLogP4.21
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 11595671) is 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is CC(O)c1c(-c2ccccc2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is UDQGAKRLGPDELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14(25)19-18-13-16-9-5-11-24-12-6-10-17(21(16)24)22(18)27-23(26)20(19)15-7-3-2-4-8-15/h2-4,7-8,13-14,25H,5-6,9-12H2,1H3.
What are the key properties of 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 361.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-5-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 11595671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).