11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

C22H13N3O3 — CID 46216922

IUPAC11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESCN1C(=O)c2cccc3c2c(c(C(=O)c2cncnc2)c2ccccc23)C1=O
InChIInChI=1S/C22H13N3O3/c1-25-21(27)16-8-4-7-14-13-5-2-3-6-15(13)18(19(17(14)16)22(25)28)20(26)12-9-23-11-24-10-12/h2-11H,1H3
InChIKeyWVZHZJBKYKAPKH-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.24
Rot. Bonds2

About 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (PubChem CID 46216922) has the molecular formula C22H13N3O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
PubChem CID46216922
Molecular FormulaC22H13N3O3
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESCN1C(=O)c2cccc3c2c(c(C(=O)c2cncnc2)c2ccccc23)C1=O
InChIInChI=1S/C22H13N3O3/c1-25-21(27)16-8-4-7-14-13-5-2-3-6-15(13)18(19(17(14)16)22(25)28)20(26)12-9-23-11-24-10-12/h2-11H,1H3
InChIKeyWVZHZJBKYKAPKH-UHFFFAOYSA-N
XLogP3.24
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione with MolForge

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Related Compounds

8-(4-methoxybenzoyl)-11-methyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
CID 101078433
16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 58151073
ethyl 3-methyl-2,4-dioxo-13-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-12-carboxylate
CID 146667345
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
25,48-dimethyl-25,48-diazaheptadecacyclo[44.6.2.220,23.12,10.17,31.03,42.04,9.05,40.06,33.08,17.011,16.021,30.022,27.034,39.043,53.050,54.019,55]octapentaconta-1(53),2,4(9),5(40),6(33),7,10(58),11,13,15,17,19(55),20,22,27,29,31,34,36,38,41,43,45,50(54),51,56-hexacosaene-24,26,47,49-tetrone;19,46-dimethyl-19,46-diazaoctadecacyclo[38.14.2.22,29.210,13.214,17.241,44.03,8.011,28.012,25.015,24.016,21.030,35.037,55.042,51.043,48.052,56.09,59.036,60]tetrahexaconta-1(54),2,4,6,8,10(64),11(28),12(25),13(63),14(62),15(24),16(21),17(61),22,26,29(59),30,32,34,36(60),37(55),38,40(56),41,43,48,50,52,57-nonacosaene-18,20,45,47-tetrone
CID 159379624
2-methylisoindole-1,3-dione;pyridine
CID 174877202
8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 86089963
2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 118968497
2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
CID 90008525
N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-phenylbenzamide
CID 23854974
N-(2-methyl-1,3-dioxoisoindol-4-yl)pyridine-2-carboxamide
CID 110745316
4-[1,8-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234505

Frequently Asked Questions

What is the IUPAC name of 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
The IUPAC name of 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (CID 46216922) is 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione.
What is the SMILES notation for 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
The canonical SMILES for 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione is CN1C(=O)c2cccc3c2c(c(C(=O)c2cncnc2)c2ccccc23)C1=O.
What is the InChIKey of 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
The InChIKey is WVZHZJBKYKAPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O3/c1-25-21(27)16-8-4-7-14-13-5-2-3-6-15(13)18(19(17(14)16)22(25)28)20(26)12-9-23-11-24-10-12/h2-11H,1H3.
What are the key properties of 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione has a molecular weight of 367.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-(pyrimidine-5-carbonyl)-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione is sourced from PubChem (CID 46216922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).