(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one

C48H42Cl2N10O4 — CID 135300475

IUPAC(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
SMILESCc1cccc(Cl)c1N1Cc2cnc3nc2N(C/C=C\C(Cc2cccc(Cl)c2N2Cc4cnc5nc4N(C/C=C\COCc4cccc(c4)N5)C2=O)OCc2cccc(c2)N3)C1=O
InChIInChI=1S/C48H42Cl2N10O4/c1-30-9-4-16-39(49)41(30)59-26-34-24-51-46-54-37-14-6-11-32(22-37)29-64-38(15-8-19-58(47(59)61)44(34)56-46)23-33-12-7-17-40(50)42(33)60-27-35-25-52-45-53-36-13-5-10-31(21-36)28-63-20-3-2-18-57(48(60)62)43(35)55-45/h2-17,21-22,24-25,38H,18-20,23,26-29H2,1H3,(H,51,54,56)(H,52,53,55)/b3-2-,15-8-
InChIKeyFGBYSNJPRCNHEG-FCPUQXRFSA-N
MW893.84 g/mol
LogP10.05
Rot. Bonds4

About (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one

(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one (PubChem CID 135300475) has the molecular formula C48H42Cl2N10O4 and a molecular weight of 893.84 g/mol. Its IUPAC name is (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one.

Molecular Properties

Compound Name(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
PubChem CID135300475
Molecular FormulaC48H42Cl2N10O4
Molecular Weight893.84 g/mol
Exact Mass892.28
IUPAC Name(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
SMILESCc1cccc(Cl)c1N1Cc2cnc3nc2N(C/C=C\C(Cc2cccc(Cl)c2N2Cc4cnc5nc4N(C/C=C\COCc4cccc(c4)N5)C2=O)OCc2cccc(c2)N3)C1=O
InChIInChI=1S/C48H42Cl2N10O4/c1-30-9-4-16-39(49)41(30)59-26-34-24-51-46-54-37-14-6-11-32(22-37)29-64-38(15-8-19-58(47(59)61)44(34)56-46)23-33-12-7-17-40(50)42(33)60-27-35-25-52-45-53-36-13-5-10-31(21-36)28-63-20-3-2-18-57(48(60)62)43(35)55-45/h2-17,21-22,24-25,38H,18-20,23,26-29H2,1H3,(H,51,54,56)(H,52,53,55)/b3-2-,15-8-
InChIKeyFGBYSNJPRCNHEG-FCPUQXRFSA-N
XLogP10.05
TPSA141.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.84
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one with MolForge

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Related Compounds

(10Z)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
CID 165075945
(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 118689480
(10E)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 159130546
(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 157164504
15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 118689489
(11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one
CID 166817972
15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 167049765
(10Z)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10Z)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) 16-(2-morpholin-4-ylethoxy)-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene-8-carboxylate;2-(2,6-dimethylphenyl)-1-[(10E)-8-oxa-13-azatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaen-13-yl]ethanone;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one;(10Z)-N-(2,6-dimethylphenyl)-13-oxa-2,4,6,8-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-8-carboxamide
CID 165040825
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 146671852
3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438760

Frequently Asked Questions

What is the IUPAC name of (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one?
The IUPAC name of (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one (CID 135300475) is (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one.
What is the SMILES notation for (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one?
The canonical SMILES for (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one is Cc1cccc(Cl)c1N1Cc2cnc3nc2N(C/C=C\C(Cc2cccc(Cl)c2N2Cc4cnc5nc4N(C/C=C\COCc4cccc(c4)N5)C2=O)OCc2cccc(c2)N3)C1=O.
What is the InChIKey of (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one?
The InChIKey is FGBYSNJPRCNHEG-FCPUQXRFSA-N. The full InChI is InChI=1S/C48H42Cl2N10O4/c1-30-9-4-16-39(49)41(30)59-26-34-24-51-46-54-37-14-6-11-32(22-37)29-64-38(15-8-19-58(47(59)61)44(34)56-46)23-33-12-7-17-40(50)42(33)60-27-35-25-52-45-53-36-13-5-10-31(21-36)28-63-20-3-2-18-57(48(60)62)43(35)55-45/h2-17,21-22,24-25,38H,18-20,23,26-29H2,1H3,(H,51,54,56)(H,52,53,55)/b3-2-,15-8-.
What are the key properties of (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one?
(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one has a molecular weight of 893.84 g/mol, XLogP of 10.05, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one is sourced from PubChem (CID 135300475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).