11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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

C32H31ClF2N6O3 — CID 165158590

IUPAC11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1
InChIInChI=1S/C32H31ClF2N6O3/c1-6-21(43)39-12-13-40-18(15-39)14-38(5)29-24-30(26(35)23(25(29)33)22-19(34)8-7-9-20(22)42)41(32(44)37-31(24)40)28-17(4)10-11-36-27(28)16(2)3/h6-11,16,18,42H,1,12-15H2,2-5H3
InChIKeyVPANIODFWMYOKS-UHFFFAOYSA-N
MW621.09 g/mol
LogP5.17
Rot. Bonds4

About 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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 165158590) has the molecular formula C32H31ClF2N6O3 and a molecular weight of 621.09 g/mol. Its IUPAC name is 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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 CID165158590
Molecular FormulaC32H31ClF2N6O3
Molecular Weight621.09 g/mol
Exact Mass620.21
IUPAC Name11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1
InChIInChI=1S/C32H31ClF2N6O3/c1-6-21(43)39-12-13-40-18(15-39)14-38(5)29-24-30(26(35)23(25(29)33)22-19(34)8-7-9-20(22)42)41(32(44)37-31(24)40)28-17(4)10-11-36-27(28)16(2)3/h6-11,16,18,42H,1,12-15H2,2-5H3
InChIKeyVPANIODFWMYOKS-UHFFFAOYSA-N
XLogP5.17
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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 165158590) is 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1.
What is the InChIKey of 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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 VPANIODFWMYOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N6O3/c1-6-21(43)39-12-13-40-18(15-39)14-38(5)29-24-30(26(35)23(25(29)33)22-19(34)8-7-9-20(22)42)41(32(44)37-31(24)40)28-17(4)10-11-36-27(28)16(2)3/h6-11,16,18,42H,1,12-15H2,2-5H3.
What are the key properties of 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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 621.09 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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 165158590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).