18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione

C36H19FN4O4 — CID 145429787

IUPAC18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
SMILESC=Cc1ccc(N2C(=O)c3ccc4c5ncc6c7c(ccc(c8ncc(c3c48)C2O)c75)C(=O)N(c2ccc(F)cc2)C6=O)cc1
InChIInChI=1S/C36H19FN4O4/c1-2-17-3-7-19(8-4-17)40-33(42)23-13-11-21-29-27(23)25(35(40)44)15-38-31(29)22-12-14-24-28-26(16-39-32(21)30(22)28)36(45)41(34(24)43)20-9-5-18(37)6-10-20/h2-16,35,44H,1H2
InChIKeyCOCDGTJXCVBRRR-UHFFFAOYSA-N
MW590.57 g/mol
LogP6.76
Rot. Bonds3

About 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione

18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione (PubChem CID 145429787) has the molecular formula C36H19FN4O4 and a molecular weight of 590.57 g/mol. Its IUPAC name is 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione.

Molecular Properties

Compound Name18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
PubChem CID145429787
Molecular FormulaC36H19FN4O4
Molecular Weight590.57 g/mol
Exact Mass590.14
IUPAC Name18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
SMILESC=Cc1ccc(N2C(=O)c3ccc4c5ncc6c7c(ccc(c8ncc(c3c48)C2O)c75)C(=O)N(c2ccc(F)cc2)C6=O)cc1
InChIInChI=1S/C36H19FN4O4/c1-2-17-3-7-19(8-4-17)40-33(42)23-13-11-21-29-27(23)25(35(40)44)15-38-31(29)22-12-14-24-28-26(16-39-32(21)30(22)28)36(45)41(34(24)43)20-9-5-18(37)6-10-20/h2-16,35,44H,1H2
InChIKeyCOCDGTJXCVBRRR-UHFFFAOYSA-N
XLogP6.76
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione with MolForge

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Related Compounds

7,18-Bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 168344086
7,18-Bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 164811877
4'-(4-(4-Propionylpiperazin-1-yl)-3(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylic acid
CID 49783031
7,18-Bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 138602851
4-hydroxy-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c]quinolin-2-one;4-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
CID 159717329
1-[4-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;9-naphthalen-1-yl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 161324048
7,18-Bis[2-(4-fluorophenyl)ethyl]-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 169853007
2-[13-(2-Carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)
CID 139194492
7,18-Dibenzyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 168327488
N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide
CID 171683230
16-[3-[3-[3-(19-Hydroxy-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-5-yl)-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-phenyl-1-aza-16-azoniapentacyclo[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 123206449
1-N-benzo[h]quinolin-3-yl-3-N-[7-[4-[5-[[3-[benzo[h]quinolin-3-yl(2,2-dimethylpropyl)carbamoyl]-5-[[2,2-dimethylpropyl-(5-methyl-6-phenyl-3-pyridinyl)amino]-hydroxymethyl]benzoyl]-(2,2-dimethylpropyl)amino]-3-methyl-2-pyridinyl]phenyl]benzo[h]quinolin-3-yl]-1-N,3-N,5-N-trimethyl-5-N-(5-methyl-6-phenyl-3-pyridinyl)benzene-1,3,5-tricarboxamide
CID 126639019

Frequently Asked Questions

What is the IUPAC name of 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
The IUPAC name of 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione (CID 145429787) is 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione.
What is the SMILES notation for 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
The canonical SMILES for 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione is C=Cc1ccc(N2C(=O)c3ccc4c5ncc6c7c(ccc(c8ncc(c3c48)C2O)c75)C(=O)N(c2ccc(F)cc2)C6=O)cc1.
What is the InChIKey of 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
The InChIKey is COCDGTJXCVBRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19FN4O4/c1-2-17-3-7-19(8-4-17)40-33(42)23-13-11-21-29-27(23)25(35(40)44)15-38-31(29)22-12-14-24-28-26(16-39-32(21)30(22)28)36(45)41(34(24)43)20-9-5-18(37)6-10-20/h2-16,35,44H,1H2.
What are the key properties of 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?
18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione has a molecular weight of 590.57 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-ethenylphenyl)-7-(4-fluorophenyl)-19-hydroxy-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione is sourced from PubChem (CID 145429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).