14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one

C38H40F3N5O4 — CID 166055738

IUPAC14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one
SMILESC=CC(=O)N1CC2C(=C)N(CCC(C)O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C38H40F3N5O4/c1-8-29(49)44-18-27-23(7)43(15-13-22(6)47)37-36(45(27)17-21(44)5)24-16-26(40)31(30-25(39)10-9-11-28(30)48)32(41)35(24)46(38(37)50)34-20(4)12-14-42-33(34)19(2)3/h8-12,14,16,19,21-22,27,47-48H,1,7,13,15,17-18H2,2-6H3
InChIKeyPLGQJJAWYSIVDI-UHFFFAOYSA-N
MW687.76 g/mol
LogP6.30
Rot. Bonds7

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one (PubChem CID 166055738) has the molecular formula C38H40F3N5O4 and a molecular weight of 687.76 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one.

Molecular Properties

Compound Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one
PubChem CID166055738
Molecular FormulaC38H40F3N5O4
Molecular Weight687.76 g/mol
Exact Mass687.30
IUPAC Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one
SMILESC=CC(=O)N1CC2C(=C)N(CCC(C)O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C38H40F3N5O4/c1-8-29(49)44-18-27-23(7)43(15-13-22(6)47)37-36(45(27)17-21(44)5)24-16-26(40)31(30-25(39)10-9-11-28(30)48)32(41)35(24)46(38(37)50)34-20(4)12-14-42-33(34)19(2)3/h8-12,14,16,19,21-22,27,47-48H,1,7,13,15,17-18H2,2-6H3
InChIKeyPLGQJJAWYSIVDI-UHFFFAOYSA-N
XLogP6.30
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 56.30
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-8-methylidene-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-tetraen-11-one 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-8-methylidene-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-tetraen-11-one?
The IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one (CID 166055738) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one.
What is the SMILES notation for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one?
The canonical SMILES for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one is C=CC(=O)N1CC2C(=C)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-8-methylidene-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-tetraen-11-one?
The InChIKey is PLGQJJAWYSIVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O4/c1-8-29(49)44-18-27-23(7)43(15-13-22(6)47)37-36(45(27)17-21(44)5)24-16-26(40)31(30-25(39)10-9-11-28(30)48)32(41)35(24)46(38(37)50)34-20(4)12-14-42-33(34)19(2)3/h8-12,14,16,19,21-22,27,47-48H,1,7,13,15,17-18H2,2-6H3.
What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one?
14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxybutyl)-4-methyl-8-methylidene-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-tetraen-11-one has a molecular weight of 687.76 g/mol, XLogP of 6.30, 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-8-methylidene-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-tetraen-11-one is sourced from PubChem (CID 166055738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).