13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one

C17H13NO4 — CID 162980534

IUPAC13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
SMILESCOc1c(CO)c(O)c2c3c(cc4ccccc4c13)NC2=O
InChIInChI=1S/C17H13NO4/c1-22-16-10(7-19)15(20)14-13-11(18-17(14)21)6-8-4-2-3-5-9(8)12(13)16/h2-6,19-20H,7H2,1H3,(H,18,21)
InChIKeyITLTZOSZPJKABH-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.77
Rot. Bonds2

About 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one

13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 162980534) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID162980534
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
SMILESCOc1c(CO)c(O)c2c3c(cc4ccccc4c13)NC2=O
InChIInChI=1S/C17H13NO4/c1-22-16-10(7-19)15(20)14-13-11(18-17(14)21)6-8-4-2-3-5-9(8)12(13)16/h2-6,19-20H,7H2,1H3,(H,18,21)
InChIKeyITLTZOSZPJKABH-UHFFFAOYSA-N
XLogP2.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one (CID 162980534) is 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one is COc1c(CO)c(O)c2c3c(cc4ccccc4c13)NC2=O.
What is the InChIKey of 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is ITLTZOSZPJKABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-16-10(7-19)15(20)14-13-11(18-17(14)21)6-8-4-2-3-5-9(8)12(13)16/h2-6,19-20H,7H2,1H3,(H,18,21).
What are the key properties of 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one?
13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 295.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 162980534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).