13-chloro-11-fluoro-3,9-dimethyl-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

C35H36ClFN8O2 — CID 165158940

IUPAC13-chloro-11-fluoro-3,9-dimethyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CC2C1
InChIInChI=1S/C35H36ClFN8O2/c1-8-24(46)43-14-20(6)44-21(16-43)15-42(7)33-27-32(28(36)26(29(33)37)25-18(4)9-10-23-22(25)13-39-41-23)45(35(47)40-34(27)44)31-19(5)11-12-38-30(31)17(2)3/h8-13,17,20-21H,1,14-16H2,2-7H3,(H,39,41)
InChIKeyZWQYADALBPRZJA-UHFFFAOYSA-N
MW655.18 g/mol
LogP5.90
Rot. Bonds4

About 13-chloro-11-fluoro-3,9-dimethyl-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

13-chloro-11-fluoro-3,9-dimethyl-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 165158940) has the molecular formula C35H36ClFN8O2 and a molecular weight of 655.18 g/mol. Its IUPAC name is 13-chloro-11-fluoro-3,9-dimethyl-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 Name13-chloro-11-fluoro-3,9-dimethyl-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 CID165158940
Molecular FormulaC35H36ClFN8O2
Molecular Weight655.18 g/mol
Exact Mass654.26
IUPAC Name13-chloro-11-fluoro-3,9-dimethyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CC2C1
InChIInChI=1S/C35H36ClFN8O2/c1-8-24(46)43-14-20(6)44-21(16-43)15-42(7)33-27-32(28(36)26(29(33)37)25-18(4)9-10-23-22(25)13-39-41-23)45(35(47)40-34(27)44)31-19(5)11-12-38-30(31)17(2)3/h8-13,17,20-21H,1,14-16H2,2-7H3,(H,39,41)
InChIKeyZWQYADALBPRZJA-UHFFFAOYSA-N
XLogP5.90
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.18
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-chloro-11-fluoro-3,9-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 13-chloro-11-fluoro-3,9-dimethyl-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 13-chloro-11-fluoro-3,9-dimethyl-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 165158940) is 13-chloro-11-fluoro-3,9-dimethyl-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 13-chloro-11-fluoro-3,9-dimethyl-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 13-chloro-11-fluoro-3,9-dimethyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CC2C1.
What is the InChIKey of 13-chloro-11-fluoro-3,9-dimethyl-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 ZWQYADALBPRZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN8O2/c1-8-24(46)43-14-20(6)44-21(16-43)15-42(7)33-27-32(28(36)26(29(33)37)25-18(4)9-10-23-22(25)13-39-41-23)45(35(47)40-34(27)44)31-19(5)11-12-38-30(31)17(2)3/h8-13,17,20-21H,1,14-16H2,2-7H3,(H,39,41).
What are the key properties of 13-chloro-11-fluoro-3,9-dimethyl-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?
13-chloro-11-fluoro-3,9-dimethyl-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 655.18 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-11-fluoro-3,9-dimethyl-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 165158940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).