10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one

C19H12N4O2 — CID 2034808

IUPAC10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one
SMILESCOc1cccc(-c2c3c(nc4ncnn24)-c2ccccc2C3=O)c1
InChIInChI=1S/C19H12N4O2/c1-25-12-6-4-5-11(9-12)17-15-16(22-19-20-10-21-23(17)19)13-7-2-3-8-14(13)18(15)24/h2-10H,1H3
InChIKeyNHWJLRVHAFBETG-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.01
Rot. Bonds2

About 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one

10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one (PubChem CID 2034808) has the molecular formula C19H12N4O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one.

Molecular Properties

Compound Name10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one
PubChem CID2034808
Molecular FormulaC19H12N4O2
Molecular Weight328.33 g/mol
Exact Mass328.10
IUPAC Name10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one
SMILESCOc1cccc(-c2c3c(nc4ncnn24)-c2ccccc2C3=O)c1
InChIInChI=1S/C19H12N4O2/c1-25-12-6-4-5-11(9-12)17-15-16(22-19-20-10-21-23(17)19)13-7-2-3-8-14(13)18(15)24/h2-10H,1H3
InChIKeyNHWJLRVHAFBETG-UHFFFAOYSA-N
XLogP3.01
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one?
The IUPAC name of 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one (CID 2034808) is 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one.
What is the SMILES notation for 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one?
The canonical SMILES for 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one is COc1cccc(-c2c3c(nc4ncnn24)-c2ccccc2C3=O)c1.
What is the InChIKey of 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one?
The InChIKey is NHWJLRVHAFBETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2/c1-25-12-6-4-5-11(9-12)17-15-16(22-19-20-10-21-23(17)19)13-7-2-3-8-14(13)18(15)24/h2-10H,1H3.
What are the key properties of 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one?
10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one has a molecular weight of 328.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one is sourced from PubChem (CID 2034808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).