11-chloro-13-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 165158642

IUPAC11-chloro-13-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
SMILESCC1CN2C(CNC3=C4C2=NC(=O)N(C4=C(C(=C3Cl)C5=C(C=CC6=C5C=NN6)C)F)C7=C(C=CN=C7C(C)C)C)CN1C(=O)C=C
InChIInChI=1S/C34H34ClFN8O2/c1-7-23(45)42-15-20-12-38-30-26-32(28(36)25(27(30)35)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)
InChIKeySWHZUIDXFYFGGB-UHFFFAOYSA-N
MW641.10 g/mol
LogP5.40
Rot. Bonds4

About 11-chloro-13-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

11-chloro-13-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 165158642) has the molecular formula C34H34ClFN8O2 and a molecular weight of 641.10 g/mol. Its IUPAC name is 11-chloro-13-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 Name11-chloro-13-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 CID165158642
Molecular FormulaC34H34ClFN8O2
Molecular Weight641.10 g/mol
Exact Mass640.25
IUPAC Name11-chloro-13-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
SMILESCC1CN2C(CNC3=C4C2=NC(=O)N(C4=C(C(=C3Cl)C5=C(C=CC6=C5C=NN6)C)F)C7=C(C=CN=C7C(C)C)C)CN1C(=O)C=C
InChIInChI=1S/C34H34ClFN8O2/c1-7-23(45)42-15-20-12-38-30-26-32(28(36)25(27(30)35)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)
InChIKeySWHZUIDXFYFGGB-UHFFFAOYSA-N
XLogP5.40
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity1240

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.10
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-chloro-13-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 11-chloro-13-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 11-chloro-13-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 165158642) is 11-chloro-13-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 11-chloro-13-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 11-chloro-13-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 CC1CN2C(CNC3=C4C2=NC(=O)N(C4=C(C(=C3Cl)C5=C(C=CC6=C5C=NN6)C)F)C7=C(C=CN=C7C(C)C)C)CN1C(=O)C=C.
What is the InChIKey of 11-chloro-13-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 SWHZUIDXFYFGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN8O2/c1-7-23(45)42-15-20-12-38-30-26-32(28(36)25(27(30)35)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 11-chloro-13-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?
11-chloro-13-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 641.10 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-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 165158642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).