14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-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

C37H38F3N5O5 — CID 166055876

IUPAC14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-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(CCC(C)O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C37H38F3N5O5/c1-7-27(48)43-17-25-36(49)42(14-12-21(6)46)35-34(44(25)16-20(43)5)22-15-24(39)29(28-23(38)9-8-10-26(28)47)30(40)33(22)45(37(35)50)32-19(4)11-13-41-31(32)18(2)3/h7-11,13,15,18,20-21,25,46-47H,1,12,14,16-17H2,2-6H3
InChIKeyCGYALCLCPYYPKT-UHFFFAOYSA-N
MW689.74 g/mol
LogP5.32
Rot. Bonds7

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-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-hydroxybutyl)-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 166055876) has the molecular formula C37H38F3N5O5 and a molecular weight of 689.74 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-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-hydroxybutyl)-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 CID166055876
Molecular FormulaC37H38F3N5O5
Molecular Weight689.74 g/mol
Exact Mass689.28
IUPAC Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-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(CCC(C)O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C37H38F3N5O5/c1-7-27(48)43-17-25-36(49)42(14-12-21(6)46)35-34(44(25)16-20(43)5)22-15-24(39)29(28-23(38)9-8-10-26(28)47)30(40)33(22)45(37(35)50)32-19(4)11-13-41-31(32)18(2)3/h7-11,13,15,18,20-21,25,46-47H,1,12,14,16-17H2,2-6H3
InChIKeyCGYALCLCPYYPKT-UHFFFAOYSA-N
XLogP5.32
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 55.32
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-hydroxybutyl)-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-hydroxybutyl)-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-hydroxybutyl)-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 166055876) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-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-hydroxybutyl)-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-hydroxybutyl)-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(CCC(C)O)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-hydroxybutyl)-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 CGYALCLCPYYPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N5O5/c1-7-27(48)43-17-25-36(49)42(14-12-21(6)46)35-34(44(25)16-20(43)5)22-15-24(39)29(28-23(38)9-8-10-26(28)47)30(40)33(22)45(37(35)50)32-19(4)11-13-41-31(32)18(2)3/h7-11,13,15,18,20-21,25,46-47H,1,12,14,16-17H2,2-6H3.
What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-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-hydroxybutyl)-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 689.74 g/mol, XLogP of 5.32, 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-hydroxybutyl)-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 166055876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).