14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C36H36F3N5O5 — CID 166055800

IUPAC14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(CCCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H36F3N5O5/c1-6-26(47)42-17-24-35(48)41(13-8-14-45)34-33(43(24)16-20(42)5)21-15-23(38)28(27-22(37)9-7-10-25(27)46)29(39)32(21)44(36(34)49)31-19(4)11-12-40-30(31)18(2)3/h6-7,9-12,15,18,20,24,45-46H,1,8,13-14,16-17H2,2-5H3
InChIKeyMOKZRDJUAMDLPL-UHFFFAOYSA-N
MW675.71 g/mol
LogP4.93
Rot. Bonds7

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166055800) has the molecular formula C36H36F3N5O5 and a molecular weight of 675.71 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID166055800
Molecular FormulaC36H36F3N5O5
Molecular Weight675.71 g/mol
Exact Mass675.27
IUPAC Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(CCCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H36F3N5O5/c1-6-26(47)42-17-24-35(48)41(13-8-14-45)34-33(43(24)16-20(42)5)21-15-23(38)28(27-22(37)9-7-10-25(27)46)29(39)32(21)44(36(34)49)31-19(4)11-12-40-30(31)18(2)3/h6-7,9-12,15,18,20,24,45-46H,1,8,13-14,16-17H2,2-5H3
InChIKeyMOKZRDJUAMDLPL-UHFFFAOYSA-N
XLogP4.93
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166055800) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(CCCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is MOKZRDJUAMDLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O5/c1-6-26(47)42-17-24-35(48)41(13-8-14-45)34-33(43(24)16-20(42)5)21-15-23(38)28(27-22(37)9-7-10-25(27)46)29(39)32(21)44(36(34)49)31-19(4)11-12-40-30(31)18(2)3/h6-7,9-12,15,18,20,24,45-46H,1,8,13-14,16-17H2,2-5H3.
What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 675.71 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166055800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).