16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one

C19H17NO4 — CID 132582339

IUPAC16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one
SMILESCN1CCc2cc3c(c4c2C1(C)C(=O)c1cc(O)ccc1-4)OCO3
InChIInChI=1S/C19H17NO4/c1-19-16-10(5-6-20(19)2)7-14-17(24-9-23-14)15(16)12-4-3-11(21)8-13(12)18(19)22/h3-4,7-8,21H,5-6,9H2,1-2H3
InChIKeyGIONINGVLGZFDK-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.69
Rot. Bonds

About 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one

16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one (PubChem CID 132582339) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one.

Molecular Properties

Compound Name16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one
PubChem CID132582339
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one
SMILESCN1CCc2cc3c(c4c2C1(C)C(=O)c1cc(O)ccc1-4)OCO3
InChIInChI=1S/C19H17NO4/c1-19-16-10(5-6-20(19)2)7-14-17(24-9-23-14)15(16)12-4-3-11(21)8-13(12)18(19)22/h3-4,7-8,21H,5-6,9H2,1-2H3
InChIKeyGIONINGVLGZFDK-UHFFFAOYSA-N
XLogP2.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one?
The IUPAC name of 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one (CID 132582339) is 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one.
What is the SMILES notation for 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one?
The canonical SMILES for 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one is CN1CCc2cc3c(c4c2C1(C)C(=O)c1cc(O)ccc1-4)OCO3.
What is the InChIKey of 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one?
The InChIKey is GIONINGVLGZFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-19-16-10(5-6-20(19)2)7-14-17(24-9-23-14)15(16)12-4-3-11(21)8-13(12)18(19)22/h3-4,7-8,21H,5-6,9H2,1-2H3.
What are the key properties of 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one?
16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one has a molecular weight of 323.35 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one is sourced from PubChem (CID 132582339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).