(Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal

C44H39F3N2O4S3 — CID 167059570

IUPAC(Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal
SMILESCCCC(C)n1c2cc(/C=C(/C=O)C(=O)c3ccc(F)cc3C)sc2c2sc3c4sc(/C=C(/C=O)C(=O)c5cc(F)c(F)cc5C)cc4n(C(C)CCC)c3c21
InChIInChI=1S/C44H39F3N2O4S3/c1-7-9-24(5)48-35-17-29(15-26(20-50)39(52)31-12-11-28(45)13-22(31)3)54-41(35)43-37(48)38-44(56-43)42-36(49(38)25(6)10-8-2)18-30(55-42)16-27(21-51)40(53)32-19-34(47)33(46)14-23(32)4/h11-21,24-25H,7-10H2,1-6H3/b26-15-,27-16-
InChIKeyBREGTSZNCWQGMO-FHOIBDKLSA-N
MW813.00 g/mol
LogP12.77
Rot. Bonds14

About (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal

(Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal (PubChem CID 167059570) has the molecular formula C44H39F3N2O4S3 and a molecular weight of 813.00 g/mol. Its IUPAC name is (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal
PubChem CID167059570
Molecular FormulaC44H39F3N2O4S3
Molecular Weight813.00 g/mol
Exact Mass812.20
IUPAC Name(Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal
SMILESCCCC(C)n1c2cc(/C=C(/C=O)C(=O)c3ccc(F)cc3C)sc2c2sc3c4sc(/C=C(/C=O)C(=O)c5cc(F)c(F)cc5C)cc4n(C(C)CCC)c3c21
InChIInChI=1S/C44H39F3N2O4S3/c1-7-9-24(5)48-35-17-29(15-26(20-50)39(52)31-12-11-28(45)13-22(31)3)54-41(35)43-37(48)38-44(56-43)42-36(49(38)25(6)10-8-2)18-30(55-42)16-27(21-51)40(53)32-19-34(47)33(46)14-23(32)4/h11-21,24-25H,7-10H2,1-6H3/b26-15-,27-16-
InChIKeyBREGTSZNCWQGMO-FHOIBDKLSA-N
XLogP12.77
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
The IUPAC name of (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal (CID 167059570) is (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal.
What is the SMILES notation for (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
The canonical SMILES for (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal is CCCC(C)n1c2cc(/C=C(/C=O)C(=O)c3ccc(F)cc3C)sc2c2sc3c4sc(/C=C(/C=O)C(=O)c5cc(F)c(F)cc5C)cc4n(C(C)CCC)c3c21.
What is the InChIKey of (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
The InChIKey is BREGTSZNCWQGMO-FHOIBDKLSA-N. The full InChI is InChI=1S/C44H39F3N2O4S3/c1-7-9-24(5)48-35-17-29(15-26(20-50)39(52)31-12-11-28(45)13-22(31)3)54-41(35)43-37(48)38-44(56-43)42-36(49(38)25(6)10-8-2)18-30(55-42)16-27(21-51)40(53)32-19-34(47)33(46)14-23(32)4/h11-21,24-25H,7-10H2,1-6H3/b26-15-,27-16-.
What are the key properties of (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
(Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal has a molecular weight of 813.00 g/mol, XLogP of 12.77, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[14-[(Z)-3-(4,5-difluoro-2-methylphenyl)-2-formyl-3-oxoprop-1-enyl]-3,17-di(pentan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal is sourced from PubChem (CID 167059570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).