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

C18H15NO4 — CID 163027933

IUPAC14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
SMILESCOc1c(CO)c(OC)c2c3c(cc4ccccc42)NC(=O)c13
InChIInChI=1S/C18H15NO4/c1-22-16-11(8-20)17(23-2)15-14-12(19-18(15)21)7-9-5-3-4-6-10(9)13(14)16/h3-7,20H,8H2,1-2H3,(H,19,21)
InChIKeyVBIDNLIIQJCANU-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.07
Rot. Bonds3

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

14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one (PubChem CID 163027933) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one.

Molecular Properties

Compound Name14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
PubChem CID163027933
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
SMILESCOc1c(CO)c(OC)c2c3c(cc4ccccc42)NC(=O)c13
InChIInChI=1S/C18H15NO4/c1-22-16-11(8-20)17(23-2)15-14-12(19-18(15)21)7-9-5-3-4-6-10(9)13(14)16/h3-7,20H,8H2,1-2H3,(H,19,21)
InChIKeyVBIDNLIIQJCANU-UHFFFAOYSA-N
XLogP3.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 162874032
14-hydroxy-12-imino-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-one
CID 136900125
4-hydroxy-13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 10314215
4-methoxybenzo[f]isoindole-1,3-dione
CID 11775900
2,14-diazapentacyclo[14.8.0.04,13.05,10.017,22]tetracosa-1(16),4(13),5,7,9,11,17,19,21,23-decaene-3,15-dione
CID 170859547
4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one
CID 71577993
6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 86129027
4-(2-hydroxyethyl)benzo[e]isoindole-1,3-dione
CID 70302799
4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 14526428
(2-methoxyanthracen-1-yl)methanol
CID 102344428
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225

Frequently Asked Questions

What is the IUPAC name of 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The IUPAC name of 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one (CID 163027933) is 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one.
What is the SMILES notation for 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The canonical SMILES for 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one is COc1c(CO)c(OC)c2c3c(cc4ccccc42)NC(=O)c13.
What is the InChIKey of 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The InChIKey is VBIDNLIIQJCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-16-11(8-20)17(23-2)15-14-12(19-18(15)21)7-9-5-3-4-6-10(9)13(14)16/h3-7,20H,8H2,1-2H3,(H,19,21).
What are the key properties of 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one has a molecular weight of 309.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one is sourced from PubChem (CID 163027933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).