13-chloro-11-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)-tetraene-8,16-dione

C32H29ClF2N6O4 — CID 165158658

IUPAC13-chloro-11-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)-tetraene-8,16-dione
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C32H29ClF2N6O4/c1-6-20(43)39-12-13-40-18(14-39)31(44)38(5)29-23-28(24(33)22(25(29)35)21-17(34)8-7-9-19(21)42)41(32(45)37-30(23)40)27-16(4)10-11-36-26(27)15(2)3/h6-11,15,18,42H,1,12-14H2,2-5H3
InChIKeyYFKNBVZRMLUVEW-UHFFFAOYSA-N
MW635.07 g/mol
LogP4.70
Rot. Bonds4

About 13-chloro-11-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)-tetraene-8,16-dione

13-chloro-11-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)-tetraene-8,16-dione (PubChem CID 165158658) has the molecular formula C32H29ClF2N6O4 and a molecular weight of 635.07 g/mol. Its IUPAC name is 13-chloro-11-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)-tetraene-8,16-dione.

Molecular Properties

Compound Name13-chloro-11-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)-tetraene-8,16-dione
PubChem CID165158658
Molecular FormulaC32H29ClF2N6O4
Molecular Weight635.07 g/mol
Exact Mass634.19
IUPAC Name13-chloro-11-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)-tetraene-8,16-dione
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C32H29ClF2N6O4/c1-6-20(43)39-12-13-40-18(14-39)31(44)38(5)29-23-28(24(33)22(25(29)35)21-17(34)8-7-9-19(21)42)41(32(45)37-30(23)40)27-16(4)10-11-36-26(27)15(2)3/h6-11,15,18,42H,1,12-14H2,2-5H3
InChIKeyYFKNBVZRMLUVEW-UHFFFAOYSA-N
XLogP4.70
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.07
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-chloro-11-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)-tetraene-8,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-11-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)-tetraene-8,16-dione?
The IUPAC name of 13-chloro-11-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)-tetraene-8,16-dione (CID 165158658) is 13-chloro-11-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)-tetraene-8,16-dione.
What is the SMILES notation for 13-chloro-11-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)-tetraene-8,16-dione?
The canonical SMILES for 13-chloro-11-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)-tetraene-8,16-dione is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)N(C)C(=O)C2C1.
What is the InChIKey of 13-chloro-11-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)-tetraene-8,16-dione?
The InChIKey is YFKNBVZRMLUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N6O4/c1-6-20(43)39-12-13-40-18(14-39)31(44)38(5)29-23-28(24(33)22(25(29)35)21-17(34)8-7-9-19(21)42)41(32(45)37-30(23)40)27-16(4)10-11-36-26(27)15(2)3/h6-11,15,18,42H,1,12-14H2,2-5H3.
What are the key properties of 13-chloro-11-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)-tetraene-8,16-dione?
13-chloro-11-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)-tetraene-8,16-dione has a molecular weight of 635.07 g/mol, XLogP of 4.70, 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-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)-tetraene-8,16-dione is sourced from PubChem (CID 165158658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).