11-fluoro-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

C33H33FN8O2 — CID 165158618

IUPAC11-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)NCC2C1
InChIInChI=1S/C33H33FN8O2/c1-6-25(43)40-11-12-41-20(16-40)14-36-30-27-24(13-21(28(30)34)26-18(4)7-8-23-22(26)15-37-39-23)42(33(44)38-32(27)41)31-19(5)9-10-35-29(31)17(2)3/h6-10,13,15,17,20,36H,1,11-12,14,16H2,2-5H3,(H,37,39)
InChIKeyCSQRDASTWDCMNT-UHFFFAOYSA-N
MW592.68 g/mol
LogP4.83
Rot. Bonds4

About 11-fluoro-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-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 165158618) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 11-fluoro-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-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 CID165158618
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Name11-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)NCC2C1
InChIInChI=1S/C33H33FN8O2/c1-6-25(43)40-11-12-41-20(16-40)14-36-30-27-24(13-21(28(30)34)26-18(4)7-8-23-22(26)15-37-39-23)42(33(44)38-32(27)41)31-19(5)9-10-35-29(31)17(2)3/h6-10,13,15,17,20,36H,1,11-12,14,16H2,2-5H3,(H,37,39)
InChIKeyCSQRDASTWDCMNT-UHFFFAOYSA-N
XLogP4.83
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-fluoro-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 with MolForge

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Related Compounds

1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388519
5-(1H-indazol-4-yl)-3-methyl-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-2-one
CID 122180560
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 162649395
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 162666990
1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388529
US11014929, Example 108
CID 134326864
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 136643063
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1H-indazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164752981
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)-7-(6-methyl-1H-indazol-7-yl)pyrido[2,3-d]pyrimidin-2-one
CID 153292920
US11530193, Example 60
CID 155682230
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 164612647
4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide
CID 164612976

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-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-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 165158618) is 11-fluoro-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-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-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)NCC2C1.
What is the InChIKey of 11-fluoro-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 CSQRDASTWDCMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c1-6-25(43)40-11-12-41-20(16-40)14-36-30-27-24(13-21(28(30)34)26-18(4)7-8-23-22(26)15-37-39-23)42(33(44)38-32(27)41)31-19(5)9-10-35-29(31)17(2)3/h6-10,13,15,17,20,36H,1,11-12,14,16H2,2-5H3,(H,37,39).
What are the key properties of 11-fluoro-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-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 592.68 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-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 165158618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).