13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one

C34H34ClFN8O2 — CID 165158609

IUPAC13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC2CNc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H34ClFN8O2/c1-7-23(45)42-15-20-12-38-30-26-32(27(35)25(28(30)36)24-17(4)8-9-22-21(24)13-39-41-22)44(31-18(5)10-11-37-29(31)16(2)3)34(46)40-33(26)43(20)14-19(42)6/h7-11,13,16,19-20,38H,1,12,14-15H2,2-6H3,(H,39,41)
InChIKeyPXBXJWCIVKDFIO-UHFFFAOYSA-N
MW641.15 g/mol
LogP5.87
Rot. Bonds4

About 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one

13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one (PubChem CID 165158609) has the molecular formula C34H34ClFN8O2 and a molecular weight of 641.15 g/mol. Its IUPAC name is 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one
PubChem CID165158609
Molecular FormulaC34H34ClFN8O2
Molecular Weight641.15 g/mol
Exact Mass640.25
IUPAC Name13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC2CNc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H34ClFN8O2/c1-7-23(45)42-15-20-12-38-30-26-32(27(35)25(28(30)36)24-17(4)8-9-22-21(24)13-39-41-22)44(31-18(5)10-11-37-29(31)16(2)3)34(46)40-33(26)43(20)14-19(42)6/h7-11,13,16,19-20,38H,1,12,14-15H2,2-6H3,(H,39,41)
InChIKeyPXBXJWCIVKDFIO-UHFFFAOYSA-N
XLogP5.87
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one?
The IUPAC name of 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one (CID 165158609) is 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one.
What is the SMILES notation for 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one?
The canonical SMILES for 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one is C=CC(=O)N1CC2CNc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one?
The InChIKey is PXBXJWCIVKDFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN8O2/c1-7-23(45)42-15-20-12-38-30-26-32(27(35)25(28(30)36)24-17(4)8-9-22-21(24)13-39-41-22)44(31-18(5)10-11-37-29(31)16(2)3)34(46)40-33(26)43(20)14-19(42)6/h7-11,13,16,19-20,38H,1,12,14-15H2,2-6H3,(H,39,41).
What are the key properties of 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one?
13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one has a molecular weight of 641.15 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-11-fluoro-4-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(18),11,13-tetraen-16-one is sourced from PubChem (CID 165158609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).