10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

C28H19NO — CID 154952240

IUPAC10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESC=Cc1cc(-c2cc3c4ccccc4c(=O)n4c5ccccc5c(c2)c34)ccc1C
InChIInChI=1S/C28H19NO/c1-3-18-14-19(13-12-17(18)2)20-15-24-21-8-4-5-10-23(21)28(30)29-26-11-7-6-9-22(26)25(16-20)27(24)29/h3-16H,1H2,2H3
InChIKeyBTWLODZRYHYCLV-UHFFFAOYSA-N
MW385.47 g/mol
LogP6.82
Rot. Bonds2

About 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 154952240) has the molecular formula C28H19NO and a molecular weight of 385.47 g/mol. Its IUPAC name is 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID154952240
Molecular FormulaC28H19NO
Molecular Weight385.47 g/mol
Exact Mass385.15
IUPAC Name10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESC=Cc1cc(-c2cc3c4ccccc4c(=O)n4c5ccccc5c(c2)c34)ccc1C
InChIInChI=1S/C28H19NO/c1-3-18-14-19(13-12-17(18)2)20-15-24-21-8-4-5-10-23(21)28(30)29-26-11-7-6-9-22(26)25(16-20)27(24)29/h3-16H,1H2,2H3
InChIKeyBTWLODZRYHYCLV-UHFFFAOYSA-N
XLogP6.82
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one with MolForge

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Related Compounds

10-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 142451987
10,15-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 146620445
5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593080
10-triphenylen-2-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 152828281
11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390314
5-(3,5-diphenylphenyl)-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 139524665
5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
5,10-bis(3-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one;8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-one;24,25-diphenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(25),2,4,6,9,11,13,17,19,21,23,26-dodecaen-15-one;5,10,15-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
CID 157298032
10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 118376481
11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 171595238
5,10-bis(6-phenyldibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593104
10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
CID 146647834

Frequently Asked Questions

What is the IUPAC name of 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (CID 154952240) is 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is C=Cc1cc(-c2cc3c4ccccc4c(=O)n4c5ccccc5c(c2)c34)ccc1C.
What is the InChIKey of 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is BTWLODZRYHYCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO/c1-3-18-14-19(13-12-17(18)2)20-15-24-21-8-4-5-10-23(21)28(30)29-26-11-7-6-9-22(26)25(16-20)27(24)29/h3-16H,1H2,2H3.
What are the key properties of 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 385.47 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-ethenyl-4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 154952240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).