12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

C33H33FN8O3 — CID 165158909

IUPAC12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)OCCC2C1
InChIInChI=1S/C33H33FN8O3/c1-6-23(43)40-12-13-41-20(16-40)10-14-45-30-25-31(41)38-33(44)42(29-19(5)9-11-35-27(29)17(2)3)32(25)37-28(26(30)34)24-18(4)7-8-22-21(24)15-36-39-22/h6-9,11,15,17,20H,1,10,12-14,16H2,2-5H3,(H,36,39)
InChIKeyQSWYYICURXZNSK-UHFFFAOYSA-N
MW608.68 g/mol
LogP4.58
Rot. Bonds4

About 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 165158909) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

Compound Name12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
PubChem CID165158909
Molecular FormulaC33H33FN8O3
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC Name12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)OCCC2C1
InChIInChI=1S/C33H33FN8O3/c1-6-23(43)40-12-13-41-20(16-40)10-14-45-30-25-31(41)38-33(44)42(29-19(5)9-11-35-27(29)17(2)3)32(25)37-28(26(30)34)24-18(4)7-8-22-21(24)15-36-39-22/h6-9,11,15,17,20H,1,10,12-14,16H2,2-5H3,(H,36,39)
InChIKeyQSWYYICURXZNSK-UHFFFAOYSA-N
XLogP4.58
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The IUPAC name of 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 165158909) is 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.
What is the SMILES notation for 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The canonical SMILES for 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)OCCC2C1.
What is the InChIKey of 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The InChIKey is QSWYYICURXZNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-6-23(43)40-12-13-41-20(16-40)10-14-45-30-25-31(41)38-33(44)42(29-19(5)9-11-35-27(29)17(2)3)32(25)37-28(26(30)34)24-18(4)7-8-22-21(24)15-36-39-22/h6-9,11,15,17,20H,1,10,12-14,16H2,2-5H3,(H,36,39).
What are the key properties of 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 608.68 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 165158909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).