2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one

C21H14N2O — CID 132557413

IUPAC2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
SMILESCc1c(-c2ccccc2)c(=O)c2nccc3c4ccccc4n1c23
InChIInChI=1S/C21H14N2O/c1-13-18(14-7-3-2-4-8-14)21(24)19-20-16(11-12-22-19)15-9-5-6-10-17(15)23(13)20/h2-12H,1H3
InChIKeyABZLXENJIZSXJN-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.41
Rot. Bonds1

About 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one

2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one (PubChem CID 132557413) has the molecular formula C21H14N2O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one.

Molecular Properties

Compound Name2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
PubChem CID132557413
Molecular FormulaC21H14N2O
Molecular Weight310.36 g/mol
Exact Mass310.11
IUPAC Name2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
SMILESCc1c(-c2ccccc2)c(=O)c2nccc3c4ccccc4n1c23
InChIInChI=1S/C21H14N2O/c1-13-18(14-7-3-2-4-8-14)21(24)19-20-16(11-12-22-19)15-9-5-6-10-17(15)23(13)20/h2-12H,1H3
InChIKeyABZLXENJIZSXJN-UHFFFAOYSA-N
XLogP4.41
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
CID 11492776
3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 638215
(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 77106570
5-[3,5-bis(3-phenylphenyl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;ethane;5-phenyl-1,16-diazapentacyclo[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 142296912
10-(1,5-naphthyridin-4-yl)-5-phenyl-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 121298154
9-ethyl-12-(10-phenylanthracen-9-yl)-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
CID 122427011
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
CID 146638502
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 164757161
19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 154721679
9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
CID 122427077
4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene
CID 170238062
14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one
CID 135035698

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
The IUPAC name of 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one (CID 132557413) is 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one.
What is the SMILES notation for 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
The canonical SMILES for 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one is Cc1c(-c2ccccc2)c(=O)c2nccc3c4ccccc4n1c23.
What is the InChIKey of 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
The InChIKey is ABZLXENJIZSXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O/c1-13-18(14-7-3-2-4-8-14)21(24)19-20-16(11-12-22-19)15-9-5-6-10-17(15)23(13)20/h2-12H,1H3.
What are the key properties of 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one has a molecular weight of 310.36 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one is sourced from PubChem (CID 132557413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).