(2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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

C47H37F3N2O4S3 — CID 164966024

IUPAC(2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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(CC5CCCCC5)c4c1n3CC1CCCCC1)C2=O
InChIInChI=1S/C47H37F3N2O4S3/c1-22-12-27-28(17-33(22)48)41(54)31(40(27)53)13-25-15-36-44(57-25)46-38(51(36)20-23-8-4-2-5-9-23)39-47(59-46)45-37(52(39)21-24-10-6-3-7-11-24)16-26(58-45)14-32-42(55)29-18-34(49)35(50)19-30(29)43(32)56/h12-19,23-24H,2-11,20-21H2,1H3/b31-13-
InChIKeyGERKISBQTSTKOP-AAPHRLRXSA-N
MW847.02 g/mol
LogP12.90
Rot. Bonds6

About (2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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 164966024) has the molecular formula C47H37F3N2O4S3 and a molecular weight of 847.02 g/mol. Its IUPAC name is (2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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 CID164966024
Molecular FormulaC47H37F3N2O4S3
Molecular Weight847.02 g/mol
Exact Mass846.19
IUPAC Name(2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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(CC5CCCCC5)c4c1n3CC1CCCCC1)C2=O
InChIInChI=1S/C47H37F3N2O4S3/c1-22-12-27-28(17-33(22)48)41(54)31(40(27)53)13-25-15-36-44(57-25)46-38(51(36)20-23-8-4-2-5-9-23)39-47(59-46)45-37(52(39)21-24-10-6-3-7-11-24)16-26(58-45)14-32-42(55)29-18-34(49)35(50)19-30(29)43(32)56/h12-19,23-24H,2-11,20-21H2,1H3/b31-13-
InChIKeyGERKISBQTSTKOP-AAPHRLRXSA-N
XLogP12.90
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.02
LogP ≤ 512.90
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-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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 164966024) is (2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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(CC5CCCCC5)c4c1n3CC1CCCCC1)C2=O.
What is the InChIKey of (2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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 GERKISBQTSTKOP-AAPHRLRXSA-N. The full InChI is InChI=1S/C47H37F3N2O4S3/c1-22-12-27-28(17-33(22)48)41(54)31(40(27)53)13-25-15-36-44(57-25)46-38(51(36)20-23-8-4-2-5-9-23)39-47(59-46)45-37(52(39)21-24-10-6-3-7-11-24)16-26(58-45)14-32-42(55)29-18-34(49)35(50)19-30(29)43(32)56/h12-19,23-24H,2-11,20-21H2,1H3/b31-13-.
What are the key properties of (2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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 847.02 g/mol, XLogP of 12.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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 164966024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).