12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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

C32H31FN8O3 — CID 165158913

IUPAC12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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(-c4cccnc4C(C)C)c4nc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)OCCC2C1
InChIInChI=1S/C32H31FN8O3/c1-5-23(42)39-12-13-40-19(16-39)10-14-44-29-25-30(40)37-32(43)41(22-7-6-11-34-27(22)17(2)3)31(25)36-28(26(29)33)24-18(4)8-9-21-20(24)15-35-38-21/h5-9,11,15,17,19H,1,10,12-14,16H2,2-4H3,(H,35,38)
InChIKeyFPLVIVTUGNFXST-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.28
Rot. Bonds4

About 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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-(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 165158913) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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-(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 CID165158913
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC Name12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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(-c4cccnc4C(C)C)c4nc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)OCCC2C1
InChIInChI=1S/C32H31FN8O3/c1-5-23(42)39-12-13-40-19(16-39)10-14-44-29-25-30(40)37-32(43)41(22-7-6-11-34-27(22)17(2)3)31(25)36-28(26(29)33)24-18(4)8-9-21-20(24)15-35-38-21/h5-9,11,15,17,19H,1,10,12-14,16H2,2-4H3,(H,35,38)
InChIKeyFPLVIVTUGNFXST-UHFFFAOYSA-N
XLogP4.28
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.28
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-(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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Related Compounds

US20240043448, Example 3a
CID 156295454
US20240043448, Example 3b
CID 171362509
2-[(2S)-4-[5-(6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171582281
2-[(2S)-1-prop-2-enoyl-4-[5-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
CID 171582351
N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
CID 69294323
N-[4-[3-fluoro-4-[[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide
CID 69295431
4-[4-[5-(2-fluoro-4-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
CID 90391058
4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
CID 90400741
1-[4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 90400749
1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 134329214
1-[4-[8-[(6-fluoro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139364432
1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 140746216

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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-(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 165158913) is 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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-(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-(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(-c4cccnc4C(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-(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 FPLVIVTUGNFXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-5-23(42)39-12-13-40-19(16-39)10-14-44-29-25-30(40)37-32(43)41(22-7-6-11-34-27(22)17(2)3)31(25)36-28(26(29)33)24-18(4)8-9-21-20(24)15-35-38-21/h5-9,11,15,17,19H,1,10,12-14,16H2,2-4H3,(H,35,38).
What are the key properties of 12-fluoro-13-(5-methyl-1H-indazol-4-yl)-16-(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-(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 594.65 g/mol, XLogP of 4.28, 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-(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 165158913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).