(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione

C43H33F3N2O4S3 — CID 164963802

IUPAC(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione
SMILESCc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)c1sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CCC(C)C)c4c1n3CCC(C)C)C2=O
InChIInChI=1S/C43H33F3N2O4S3/c1-18(2)6-8-47-32-13-21(11-27-36(49)23-10-20(5)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)9-7-19(3)4)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52/h10-19H,6-9H2,1-5H3/b27-11-
InChIKeyMPOQJAWOIUFZRR-BCHBDCPOSA-N
MW794.94 g/mol
LogP11.83
Rot. Bonds8

About (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione

(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione (PubChem CID 164963802) has the molecular formula C43H33F3N2O4S3 and a molecular weight of 794.94 g/mol. Its IUPAC name is (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione
PubChem CID164963802
Molecular FormulaC43H33F3N2O4S3
Molecular Weight794.94 g/mol
Exact Mass794.16
IUPAC Name(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione
SMILESCc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)c1sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CCC(C)C)c4c1n3CCC(C)C)C2=O
InChIInChI=1S/C43H33F3N2O4S3/c1-18(2)6-8-47-32-13-21(11-27-36(49)23-10-20(5)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)9-7-19(3)4)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52/h10-19H,6-9H2,1-5H3/b27-11-
InChIKeyMPOQJAWOIUFZRR-BCHBDCPOSA-N
XLogP11.83
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione?
The IUPAC name of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione (CID 164963802) is (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione.
What is the SMILES notation for (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione?
The canonical SMILES for (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione is Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)c1sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CCC(C)C)c4c1n3CCC(C)C)C2=O.
What is the InChIKey of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione?
The InChIKey is MPOQJAWOIUFZRR-BCHBDCPOSA-N. The full InChI is InChI=1S/C43H33F3N2O4S3/c1-18(2)6-8-47-32-13-21(11-27-36(49)23-10-20(5)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)9-7-19(3)4)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52/h10-19H,6-9H2,1-5H3/b27-11-.
What are the key properties of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione?
(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione has a molecular weight of 794.94 g/mol, XLogP of 11.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-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]methylidene]-5-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 164963802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).