4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide

C53H54F3N9O8 — CID 167088633

IUPAC4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2cc(CNC(=O)C4CCC(CNc5cc(C=O)c(C(=O)N(C)C6CCC(=O)NC6=O)cc5F)CC4)cc(C(C)C)c23)C(C)C1
InChIInChI=1S/C53H54F3N9O8/c1-6-44(68)63-16-17-64(28(4)25-63)48-35-22-38(56)46-45-36(54)8-7-9-41(45)73-42-19-30(18-33(27(2)3)47(42)65(49(35)60-46)53(72)61-48)24-58-50(69)31-12-10-29(11-13-31)23-57-39-20-32(26-66)34(21-37(39)55)52(71)62(5)40-14-15-43(67)59-51(40)70/h6-9,18-22,26-29,31,40,57H,1,10-17,23-25H2,2-5H3,(H,58,69)(H,59,67,70)
InChIKeyDQIUULBPMNXFJN-UHFFFAOYSA-N
MW1002.06 g/mol
LogP6.69
Rot. Bonds12

About 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide

4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide (PubChem CID 167088633) has the molecular formula C53H54F3N9O8 and a molecular weight of 1002.06 g/mol. Its IUPAC name is 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide
PubChem CID167088633
Molecular FormulaC53H54F3N9O8
Molecular Weight1002.06 g/mol
Exact Mass1001.40
IUPAC Name4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2cc(CNC(=O)C4CCC(CNc5cc(C=O)c(C(=O)N(C)C6CCC(=O)NC6=O)cc5F)CC4)cc(C(C)C)c23)C(C)C1
InChIInChI=1S/C53H54F3N9O8/c1-6-44(68)63-16-17-64(28(4)25-63)48-35-22-38(56)46-45-36(54)8-7-9-41(45)73-42-19-30(18-33(27(2)3)47(42)65(49(35)60-46)53(72)61-48)24-58-50(69)31-12-10-29(11-13-31)23-57-39-20-32(26-66)34(21-37(39)55)52(71)62(5)40-14-15-43(67)59-51(40)70/h6-9,18-22,26-29,31,40,57H,1,10-17,23-25H2,2-5H3,(H,58,69)(H,59,67,70)
InChIKeyDQIUULBPMNXFJN-UHFFFAOYSA-N
XLogP6.69
TPSA208.63 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.06
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one
CID 177168286
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164957527
4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one
CID 156797497
4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide
CID 171351648
18,21-difluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,8,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaene-9,12,26-trione
CID 164773211
16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-10,24-dione
CID 164773064
7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167376826
16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one
CID 164772924
1-N-(cyclohexylmethyl)-3-N-(2,6-dioxopiperidin-3-yl)-4-formyl-3-N-methylbenzene-1,3-dicarboxamide
CID 167275653
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
CID 164773317
9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 167137054
6-chloro-7-(3-fluorophenoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254503

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide?
The IUPAC name of 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide (CID 167088633) is 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide?
The canonical SMILES for 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2cc(CNC(=O)C4CCC(CNc5cc(C=O)c(C(=O)N(C)C6CCC(=O)NC6=O)cc5F)CC4)cc(C(C)C)c23)C(C)C1.
What is the InChIKey of 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide?
The InChIKey is DQIUULBPMNXFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54F3N9O8/c1-6-44(68)63-16-17-64(28(4)25-63)48-35-22-38(56)46-45-36(54)8-7-9-41(45)73-42-19-30(18-33(27(2)3)47(42)65(49(35)60-46)53(72)61-48)24-58-50(69)31-12-10-29(11-13-31)23-57-39-20-32(26-66)34(21-37(39)55)52(71)62(5)40-14-15-43(67)59-51(40)70/h6-9,18-22,26-29,31,40,57H,1,10-17,23-25H2,2-5H3,(H,58,69)(H,59,67,70).
What are the key properties of 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide?
4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide has a molecular weight of 1002.06 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide is sourced from PubChem (CID 167088633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).