13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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

C33H32ClF3N6O3 — CID 165158627

IUPAC13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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)N1CC2CN(C)c3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C33H32ClF3N6O3/c1-7-21(45)41-14-18-13-40(6)31-24-30(25(34)23(27(31)37)22-20(44)9-8-19(35)26(22)36)43(29-16(4)10-11-38-28(29)15(2)3)33(46)39-32(24)42(18)12-17(41)5/h7-11,15,17-18,44H,1,12-14H2,2-6H3
InChIKeyGRNCYSQEFWFPRW-UHFFFAOYSA-N
MW653.11 g/mol
LogP5.70
Rot. Bonds4

About 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 165158627) has the molecular formula C33H32ClF3N6O3 and a molecular weight of 653.11 g/mol. Its IUPAC name is 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 CID165158627
Molecular FormulaC33H32ClF3N6O3
Molecular Weight653.11 g/mol
Exact Mass652.22
IUPAC Name13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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)N1CC2CN(C)c3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C33H32ClF3N6O3/c1-7-21(45)41-14-18-13-40(6)31-24-30(25(34)23(27(31)37)22-20(44)9-8-19(35)26(22)36)43(29-16(4)10-11-38-28(29)15(2)3)33(46)39-32(24)42(18)12-17(41)5/h7-11,15,17-18,44H,1,12-14H2,2-6H3
InChIKeyGRNCYSQEFWFPRW-UHFFFAOYSA-N
XLogP5.70
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.11
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 165158627) is 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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)N1CC2CN(C)c3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 GRNCYSQEFWFPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N6O3/c1-7-21(45)41-14-18-13-40(6)31-24-30(25(34)23(27(31)37)22-20(44)9-8-19(35)26(22)36)43(29-16(4)10-11-38-28(29)15(2)3)33(46)39-32(24)42(18)12-17(41)5/h7-11,15,17-18,44H,1,12-14H2,2-6H3.
What are the key properties of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 653.11 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 165158627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).