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

C18H14N2O4 — CID 136900125

IUPAC14-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
SMILES[H]/N=C1\C(=O)Nc2cc3ccccc3c3c(OC)c(OC)c(O)c1c23
InChIInChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)18(22)20-10)15(21)17(16)24-2/h3-7,19,21H,1-2H3,(H,20,22)/b19-14-
InChIKeyZYYACFSTNDGGAY-RGEXLXHISA-N
MW322.32 g/mol
LogP3.04
Rot. Bonds2

About 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

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 (PubChem CID 136900125) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID136900125
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name14-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
SMILES[H]/N=C1\C(=O)Nc2cc3ccccc3c3c(OC)c(OC)c(O)c1c23
InChIInChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)18(22)20-10)15(21)17(16)24-2/h3-7,19,21H,1-2H3,(H,20,22)/b19-14-
InChIKeyZYYACFSTNDGGAY-RGEXLXHISA-N
XLogP3.04
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 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
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
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
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
17-iminoheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,19,21(30),22,24,26,28-tetradecaen-16-one
CID 155933213
4-methoxybenzo[f]isoindole-1,3-dione
CID 11775900
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
4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 14526428
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
2-ethyl-3-methoxynaphthalen-1-ol
CID 14616011
13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 10993680
1-(2,3-dimethoxynaphthalen-1-yl)-4-[4-[4-[4-[4-[4-(2,3-dimethoxynaphthalen-1-yl)-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalene
CID 102019300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\C(=O)Nc2cc3ccccc3c3c(OC)c(OC)c(O)c1c23.
What is the InChIKey of 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?
The InChIKey is ZYYACFSTNDGGAY-RGEXLXHISA-N. The full InChI is InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)18(22)20-10)15(21)17(16)24-2/h3-7,19,21H,1-2H3,(H,20,22)/b19-14-.
What are the key properties of 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?
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 has a molecular weight of 322.32 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136900125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).