12-fluoro-3-methyl-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

C34H35FN8O3 — CID 165158793

IUPAC12-fluoro-3-methyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)OCCC2C1
InChIInChI=1S/C34H35FN8O3/c1-7-24(44)41-15-20(6)42-21(16-41)11-13-46-31-26-32(38-29(27(31)35)25-18(4)8-9-23-22(25)14-37-40-23)43(34(45)39-33(26)42)30-19(5)10-12-36-28(30)17(2)3/h7-10,12,14,17,20-21H,1,11,13,15-16H2,2-6H3,(H,37,40)
InChIKeyMSJFXUWVGMLVRF-UHFFFAOYSA-N
MW622.71 g/mol
LogP4.97
Rot. Bonds4

About 12-fluoro-3-methyl-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-3-methyl-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 165158793) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 g/mol. Its IUPAC name is 12-fluoro-3-methyl-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-3-methyl-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 CID165158793
Molecular FormulaC34H35FN8O3
Molecular Weight622.71 g/mol
Exact Mass622.28
IUPAC Name12-fluoro-3-methyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)OCCC2C1
InChIInChI=1S/C34H35FN8O3/c1-7-24(44)41-15-20(6)42-21(16-41)11-13-46-31-26-32(38-29(27(31)35)25-18(4)8-9-23-22(25)14-37-40-23)43(34(45)39-33(26)42)30-19(5)10-12-36-28(30)17(2)3/h7-10,12,14,17,20-21H,1,11,13,15-16H2,2-6H3,(H,37,40)
InChIKeyMSJFXUWVGMLVRF-UHFFFAOYSA-N
XLogP4.97
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-fluoro-3-methyl-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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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
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-[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
1-[4-[7-[(1R)-2-[(3R,5R)-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 140746230
1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142379985

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-3-methyl-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-3-methyl-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 165158793) is 12-fluoro-3-methyl-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-3-methyl-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-3-methyl-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)N1CC(C)N2c3nc(=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-3-methyl-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 MSJFXUWVGMLVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3/c1-7-24(44)41-15-20(6)42-21(16-41)11-13-46-31-26-32(38-29(27(31)35)25-18(4)8-9-23-22(25)14-37-40-23)43(34(45)39-33(26)42)30-19(5)10-12-36-28(30)17(2)3/h7-10,12,14,17,20-21H,1,11,13,15-16H2,2-6H3,(H,37,40).
What are the key properties of 12-fluoro-3-methyl-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-3-methyl-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 622.71 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-3-methyl-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 165158793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).