13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C34H34ClFN8O2 — CID 165158833

IUPAC13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CC2C1
InChIInChI=1S/C34H34ClFN8O2/c1-7-23(45)42-12-13-43-20(16-42)15-41(6)32-26-31(27(35)25(28(32)36)24-18(4)8-9-22-21(24)14-38-40-22)44(34(46)39-33(26)43)30-19(5)10-11-37-29(30)17(2)3/h7-11,14,17,20H,1,12-13,15-16H2,2-6H3,(H,38,40)
InChIKeyYVGWHTRYNGSGIC-UHFFFAOYSA-N
MW641.15 g/mol
LogP5.51
Rot. Bonds4

About 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 165158833) has the molecular formula C34H34ClFN8O2 and a molecular weight of 641.15 g/mol. Its IUPAC name is 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID165158833
Molecular FormulaC34H34ClFN8O2
Molecular Weight641.15 g/mol
Exact Mass640.25
IUPAC Name13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CC2C1
InChIInChI=1S/C34H34ClFN8O2/c1-7-23(45)42-12-13-43-20(16-42)15-41(6)32-26-31(27(35)25(28(32)36)24-18(4)8-9-22-21(24)14-38-40-22)44(34(46)39-33(26)43)30-19(5)10-11-37-29(30)17(2)3/h7-11,14,17,20H,1,12-13,15-16H2,2-6H3,(H,38,40)
InChIKeyYVGWHTRYNGSGIC-UHFFFAOYSA-N
XLogP5.51
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165158833) is 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CC2C1.
What is the InChIKey of 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is YVGWHTRYNGSGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN8O2/c1-7-23(45)42-12-13-43-20(16-42)15-41(6)32-26-31(27(35)25(28(32)36)24-18(4)8-9-22-21(24)14-38-40-22)44(34(46)39-33(26)43)30-19(5)10-11-37-29(30)17(2)3/h7-11,14,17,20H,1,12-13,15-16H2,2-6H3,(H,38,40).
What are the key properties of 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 641.15 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-11-fluoro-9-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 165158833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).