24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one — IUPAC name, SMILES, InChIKey & properties

Name: 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one

24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one (PubChem CID 177002495) has the molecular formula C42H53F7N8O3S and a molecular weight of 882.99 g/mol. Its IUPAC name is 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one.

Molecular Properties

Compound Name	24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one
PubChem CID	177002495
Molecular Formula	C42H53F7N8O3S
Molecular Weight	882.99 g/mol
Exact Mass	882.38
IUPAC Name	24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one
SMILES	C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)CC(NC)C(=C)N1CCCC(N1)C(=O)OCC(C)(C)C2)C(C)OC)N1CCN(CC(F)(F)F)CC1
InChI	InChI=1S/C42H53F7N8O3S/c1-25(55-13-11-54(12-14-55)22-41(44,45)46)20-51-34(27(3)59-7)17-37-30-19-40(4,5)24-60-39(58)32-9-8-10-57(53-32)26(2)33(50-6)18-38-52-35(21-61-38)29-15-28(30)36(16-31(29)43)56(37)23-42(47,48)49/h15-17,20-21,27,32-33,50,53H,1-2,8-14,18-19,22-24H2,3-7H3/b34-17+,51-20+
InChIKey	MPCDJYRLCXLXNR-MOXUWWPUSA-N
XLogP	7.35
TPSA	99.49 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.99
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one 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

Frequently Asked Questions

What is the IUPAC name of 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one?

The IUPAC name of 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one (CID 177002495) is 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one.

What is the SMILES notation for 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one?

The canonical SMILES for 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one is C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)CC(NC)C(=C)N1CCCC(N1)C(=O)OCC(C)(C)C2)C(C)OC)N1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one?

The InChIKey is MPCDJYRLCXLXNR-MOXUWWPUSA-N. The full InChI is InChI=1S/C42H53F7N8O3S/c1-25(55-13-11-54(12-14-55)22-41(44,45)46)20-51-34(27(3)59-7)17-37-30-19-40(4,5)24-60-39(58)32-9-8-10-57(53-32)26(2)33(50-6)18-38-52-35(21-61-38)29-15-28(30)36(16-31(29)43)56(37)23-42(47,48)49/h15-17,20-21,27,32-33,50,53H,1-2,8-14,18-19,22-24H2,3-7H3/b34-17+,51-20+.

What are the key properties of 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one?

Where does this data come from?

All data for 24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one is sourced from PubChem (CID 177002495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).