11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione

C34H32ClFN8O3 — CID 165158587

IUPAC11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)NC(=O)C2C1
InChIInChI=1S/C34H32ClFN8O3/c1-7-22(45)42-13-18(6)43-21(14-42)33(46)39-29-25-31(27(36)24(26(29)35)23-16(4)8-9-20-19(23)12-38-41-20)44(34(47)40-32(25)43)30-17(5)10-11-37-28(30)15(2)3/h7-12,15,18,21H,1,13-14H2,2-6H3,(H,38,41)(H,39,46)
InChIKeyVMNVTMYZLYQDNZ-UHFFFAOYSA-N
MW655.13 g/mol
LogP5.40
Rot. Bonds4

About 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione

11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione (PubChem CID 165158587) has the molecular formula C34H32ClFN8O3 and a molecular weight of 655.13 g/mol. Its IUPAC name is 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione.

Molecular Properties

Compound Name11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione
PubChem CID165158587
Molecular FormulaC34H32ClFN8O3
Molecular Weight655.13 g/mol
Exact Mass654.23
IUPAC Name11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)NC(=O)C2C1
InChIInChI=1S/C34H32ClFN8O3/c1-7-22(45)42-13-18(6)43-21(14-42)33(46)39-29-25-31(27(36)24(26(29)35)23-16(4)8-9-20-19(23)12-38-41-20)44(34(47)40-32(25)43)30-17(5)10-11-37-28(30)15(2)3/h7-12,15,18,21H,1,13-14H2,2-6H3,(H,38,41)(H,39,46)
InChIKeyVMNVTMYZLYQDNZ-UHFFFAOYSA-N
XLogP5.40
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.13
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione?
The IUPAC name of 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione (CID 165158587) is 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione.
What is the SMILES notation for 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione?
The canonical SMILES for 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)NC(=O)C2C1.
What is the InChIKey of 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione?
The InChIKey is VMNVTMYZLYQDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN8O3/c1-7-22(45)42-13-18(6)43-21(14-42)33(46)39-29-25-31(27(36)24(26(29)35)23-16(4)8-9-20-19(23)12-38-41-20)44(34(47)40-32(25)43)30-17(5)10-11-37-28(30)15(2)3/h7-12,15,18,21H,1,13-14H2,2-6H3,(H,38,41)(H,39,46).
What are the key properties of 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione?
11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione has a molecular weight of 655.13 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-fluoro-3-methyl-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(18),11,13-tetraene-8,16-dione is sourced from PubChem (CID 165158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).