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

C19H14N4O2 — CID 135577631

IUPAC(10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
SMILESCOc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2C3=O)c1
InChIInChI=1S/C19H14N4O2/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/h2-10,17H,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyWGFUNKALDDOXAE-KRWDZBQOSA-N
MW330.35 g/mol
LogP2.91
Rot. Bonds2

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

(10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one (PubChem CID 135577631) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one.

Molecular Properties

Compound Name(10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
PubChem CID135577631
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name(10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
SMILESCOc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2C3=O)c1
InChIInChI=1S/C19H14N4O2/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/h2-10,17H,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyWGFUNKALDDOXAE-KRWDZBQOSA-N
XLogP2.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one
CID 44540238
10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
CID 135832485
(9R,11S)-11-(3-methoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136688889
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
(9S,11S)-9-(4-chlorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667613
(9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667815
11-(3-methoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 5254538
11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3561832
(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136723035
(7R)-N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744472
6,6-dimethyl-9-(3-phenoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2952059
(6S,9S)-6-(2,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611472

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The IUPAC name of (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one (CID 135577631) is (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one.
What is the SMILES notation for (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The canonical SMILES for (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one is COc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2C3=O)c1.
What is the InChIKey of (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The InChIKey is WGFUNKALDDOXAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14N4O2/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/h2-10,17H,1H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
(10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one has a molecular weight of 330.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one is sourced from PubChem (CID 135577631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).