15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C34H33ClF2N4O4 — CID 166055709

IUPAC15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
SMILESC=CC(=O)N1CC2CCOc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33ClF2N4O4/c1-6-25(43)39-16-20-11-13-45-33-32(40(20)15-19(39)5)21-14-23(37)27(26-22(36)8-7-9-24(26)42)28(35)31(21)41(34(33)44)30-18(4)10-12-38-29(30)17(2)3/h6-10,12,14,17,19-20,42H,1,11,13,15-16H2,2-5H3
InChIKeyFWWUTOQJRUEUSM-UHFFFAOYSA-N
MW635.11 g/mol
LogP6.50
Rot. Bonds4

About 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 166055709) has the molecular formula C34H33ClF2N4O4 and a molecular weight of 635.11 g/mol. Its IUPAC name is 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

Molecular Properties

Compound Name15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
PubChem CID166055709
Molecular FormulaC34H33ClF2N4O4
Molecular Weight635.11 g/mol
Exact Mass634.22
IUPAC Name15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
SMILESC=CC(=O)N1CC2CCOc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33ClF2N4O4/c1-6-25(43)39-16-20-11-13-45-33-32(40(20)15-19(39)5)21-14-23(37)27(26-22(36)8-7-9-24(26)42)28(35)31(21)41(34(33)44)30-18(4)10-12-38-29(30)17(2)3/h6-10,12,14,17,19-20,42H,1,11,13,15-16H2,2-5H3
InChIKeyFWWUTOQJRUEUSM-UHFFFAOYSA-N
XLogP6.50
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.11
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?
The IUPAC name of 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 166055709) is 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.
What is the SMILES notation for 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?
The canonical SMILES for 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is C=CC(=O)N1CC2CCOc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?
The InChIKey is FWWUTOQJRUEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N4O4/c1-6-25(43)39-16-20-11-13-45-33-32(40(20)15-19(39)5)21-14-23(37)27(26-22(36)8-7-9-24(26)42)28(35)31(21)41(34(33)44)30-18(4)10-12-38-29(30)17(2)3/h6-10,12,14,17,19-20,42H,1,11,13,15-16H2,2-5H3.
What are the key properties of 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?
15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one has a molecular weight of 635.11 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-17-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is sourced from PubChem (CID 166055709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).