16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

C17H9NO4 — CID 135985965

IUPAC16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
SMILESO=C1c2cc(O)ccc2-c2c3c(cc4ccnc1c24)OCO3
InChIInChI=1S/C17H9NO4/c19-9-1-2-10-11(6-9)16(20)15-13-8(3-4-18-15)5-12-17(14(10)13)22-7-21-12/h1-6,19H,7H2
InChIKeyALNCSCLTBCGURW-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.88
Rot. Bonds

About 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one (PubChem CID 135985965) has the molecular formula C17H9NO4 and a molecular weight of 291.26 g/mol. Its IUPAC name is 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one.

Molecular Properties

Compound Name16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
PubChem CID135985965
Molecular FormulaC17H9NO4
Molecular Weight291.26 g/mol
Exact Mass291.05
IUPAC Name16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
SMILESO=C1c2cc(O)ccc2-c2c3c(cc4ccnc1c24)OCO3
InChIInChI=1S/C17H9NO4/c19-9-1-2-10-11(6-9)16(20)15-13-8(3-4-18-15)5-12-17(14(10)13)22-7-21-12/h1-6,19H,7H2
InChIKeyALNCSCLTBCGURW-UHFFFAOYSA-N
XLogP2.88
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
The IUPAC name of 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one (CID 135985965) is 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one.
What is the SMILES notation for 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
The canonical SMILES for 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one is O=C1c2cc(O)ccc2-c2c3c(cc4ccnc1c24)OCO3.
What is the InChIKey of 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
The InChIKey is ALNCSCLTBCGURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO4/c19-9-1-2-10-11(6-9)16(20)15-13-8(3-4-18-15)5-12-17(14(10)13)22-7-21-12/h1-6,19H,7H2.
What are the key properties of 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one has a molecular weight of 291.26 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one is sourced from PubChem (CID 135985965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).