11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one

C20H13FN4O2 — CID 136644109

IUPAC11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)c3c(=O)[nH]c4ccccc4c3c12
InChIInChI=1S/C20H13FN4O2/c1-9-15-16-12-4-2-3-5-14(12)22-20(27)17(16)18(23-19(15)25-24-9)11-7-6-10(26)8-13(11)21/h2-8,26H,1H3,(H,22,27)(H,23,24,25)
InChIKeyMNOIGOMBEYTMQN-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.77
Rot. Bonds1

About 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one

11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one (PubChem CID 136644109) has the molecular formula C20H13FN4O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one.

Molecular Properties

Compound Name11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
PubChem CID136644109
Molecular FormulaC20H13FN4O2
Molecular Weight360.35 g/mol
Exact Mass360.10
IUPAC Name11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)c3c(=O)[nH]c4ccccc4c3c12
InChIInChI=1S/C20H13FN4O2/c1-9-15-16-12-4-2-3-5-14(12)22-20(27)17(16)18(23-19(15)25-24-9)11-7-6-10(26)8-13(11)21/h2-8,26H,1H3,(H,22,27)(H,23,24,25)
InChIKeyMNOIGOMBEYTMQN-UHFFFAOYSA-N
XLogP3.77
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The IUPAC name of 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one (CID 136644109) is 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one.
What is the SMILES notation for 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The canonical SMILES for 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one is Cc1[nH]nc2nc(-c3ccc(O)cc3F)c3c(=O)[nH]c4ccccc4c3c12.
What is the InChIKey of 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The InChIKey is MNOIGOMBEYTMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O2/c1-9-15-16-12-4-2-3-5-14(12)22-20(27)17(16)18(23-19(15)25-24-9)11-7-6-10(26)8-13(11)21/h2-8,26H,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one has a molecular weight of 360.35 g/mol, XLogP of 3.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluoro-4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one is sourced from PubChem (CID 136644109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).