13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione

C21H15NO2 — CID 118326347

IUPAC13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione
SMILESCC(C)c1cc2c(=O)cc3c4ccccc4c4cc(=O)c(c1)c2n34
InChIInChI=1S/C21H15NO2/c1-11(2)12-7-15-19(23)9-17-13-5-3-4-6-14(13)18-10-20(24)16(8-12)21(15)22(17)18/h3-11H,1-2H3
InChIKeyAGGGGMXDRICAQV-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.12
Rot. Bonds1

About 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione

13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione (PubChem CID 118326347) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione.

Molecular Properties

Compound Name13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione
PubChem CID118326347
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione
SMILESCC(C)c1cc2c(=O)cc3c4ccccc4c4cc(=O)c(c1)c2n34
InChIInChI=1S/C21H15NO2/c1-11(2)12-7-15-19(23)9-17-13-5-3-4-6-14(13)18-10-20(24)16(8-12)21(15)22(17)18/h3-11H,1-2H3
InChIKeyAGGGGMXDRICAQV-UHFFFAOYSA-N
XLogP4.12
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione with MolForge

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Related Compounds

5,20-di(propan-2-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591260
13-butan-2-yl-3,4,5,6-tetrafluoro-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione
CID 118330620
10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 171578773
1-(19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-10-yl)ethanone
CID 10684381
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
2,12-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-4,10-dione
CID 123786016
9-(1-phenylethyl)carbazole
CID 154375313
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;8-N,8-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 158366326
15,25-dimethyl-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 163521900
9,31-dimethyl-5,9,27,31-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;15,37-dimethyl-5,15,27,37-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9,11,13,16,19(46),20,22,25,28(40),29,31,33,35,38,41(45),42-henicosaene
CID 165036844
cumene
CID 161227923

Frequently Asked Questions

What is the IUPAC name of 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione?
The IUPAC name of 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione (CID 118326347) is 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione.
What is the SMILES notation for 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione?
The canonical SMILES for 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione is CC(C)c1cc2c(=O)cc3c4ccccc4c4cc(=O)c(c1)c2n34.
What is the InChIKey of 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione?
The InChIKey is AGGGGMXDRICAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-11(2)12-7-15-19(23)9-17-13-5-3-4-6-14(13)18-10-20(24)16(8-12)21(15)22(17)18/h3-11H,1-2H3.
What are the key properties of 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione?
13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione has a molecular weight of 313.36 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propan-2-yl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2,4,6,8,11(19),12,14-octaene-10,16-dione is sourced from PubChem (CID 118326347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).