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),10,12,14(18)-tetraen-16-one

C34H35FN8O2 — CID 165158739

IUPAC11-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),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC2CNc3c(F)c(-c4c(C)ccc5[nH]ncc45)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H35FN8O2/c1-7-26(44)41-16-21-13-37-31-28-25(12-22(29(31)35)27-18(4)8-9-24-23(27)14-38-40-24)43(32-19(5)10-11-36-30(32)17(2)3)34(45)39-33(28)42(21)15-20(41)6/h7-12,14,17,20-21,37H,1,13,15-16H2,2-6H3,(H,38,40)
InChIKeyKRWJSLGMAYMNMO-UHFFFAOYSA-N
MW606.71 g/mol
LogP5.22
Rot. Bonds4

About 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),10,12,14(18)-tetraen-16-one

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),10,12,14(18)-tetraen-16-one (PubChem CID 165158739) has the molecular formula C34H35FN8O2 and a molecular weight of 606.71 g/mol. Its IUPAC name is 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),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name11-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),10,12,14(18)-tetraen-16-one
PubChem CID165158739
Molecular FormulaC34H35FN8O2
Molecular Weight606.71 g/mol
Exact Mass606.29
IUPAC Name11-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),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC2CNc3c(F)c(-c4c(C)ccc5[nH]ncc45)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H35FN8O2/c1-7-26(44)41-16-21-13-37-31-28-25(12-22(29(31)35)27-18(4)8-9-24-23(27)14-38-40-24)43(32-19(5)10-11-36-30(32)17(2)3)34(45)39-33(28)42(21)15-20(41)6/h7-12,14,17,20-21,37H,1,13,15-16H2,2-6H3,(H,38,40)
InChIKeyKRWJSLGMAYMNMO-UHFFFAOYSA-N
XLogP5.22
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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),10,12,14(18)-tetraen-16-one?
The IUPAC name of 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),10,12,14(18)-tetraen-16-one (CID 165158739) is 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),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 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),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 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),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CC2CNc3c(F)c(-c4c(C)ccc5[nH]ncc45)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 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),10,12,14(18)-tetraen-16-one?
The InChIKey is KRWJSLGMAYMNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O2/c1-7-26(44)41-16-21-13-37-31-28-25(12-22(29(31)35)27-18(4)8-9-24-23(27)14-38-40-24)43(32-19(5)10-11-36-30(32)17(2)3)34(45)39-33(28)42(21)15-20(41)6/h7-12,14,17,20-21,37H,1,13,15-16H2,2-6H3,(H,38,40).
What are the key properties of 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),10,12,14(18)-tetraen-16-one?
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),10,12,14(18)-tetraen-16-one has a molecular weight of 606.71 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 165158739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).