14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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

C39H44F3N5O3 — CID 166055721

IUPAC14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)N(CCCC(C)C)CC2C1
InChIInChI=1S/C39H44F3N5O3/c1-8-30(49)45-18-24(7)46-25(20-45)19-44(16-10-11-21(2)3)38-37(46)26-17-28(41)32(31-27(40)12-9-13-29(31)48)33(42)36(26)47(39(38)50)35-23(6)14-15-43-34(35)22(4)5/h8-9,12-15,17,21-22,24-25,48H,1,10-11,16,18-20H2,2-7H3
InChIKeyCRLYXIUGNBRXQO-UHFFFAOYSA-N
MW687.81 g/mol
LogP7.46
Rot. Bonds8

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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)-3-methyl-9-(4-methylpentyl)-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 166055721) has the molecular formula C39H44F3N5O3 and a molecular weight of 687.81 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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)-3-methyl-9-(4-methylpentyl)-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 CID166055721
Molecular FormulaC39H44F3N5O3
Molecular Weight687.81 g/mol
Exact Mass687.34
IUPAC Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)N(CCCC(C)C)CC2C1
InChIInChI=1S/C39H44F3N5O3/c1-8-30(49)45-18-24(7)46-25(20-45)19-44(16-10-11-21(2)3)38-37(46)26-17-28(41)32(31-27(40)12-9-13-29(31)48)33(42)36(26)47(39(38)50)35-23(6)14-15-43-34(35)22(4)5/h8-9,12-15,17,21-22,24-25,48H,1,10-11,16,18-20H2,2-7H3
InChIKeyCRLYXIUGNBRXQO-UHFFFAOYSA-N
XLogP7.46
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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)-3-methyl-9-(4-methylpentyl)-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)-3-methyl-9-(4-methylpentyl)-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 166055721) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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)-3-methyl-9-(4-methylpentyl)-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)-3-methyl-9-(4-methylpentyl)-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)N(CCCC(C)C)CC2C1.
What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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 CRLYXIUGNBRXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N5O3/c1-8-30(49)45-18-24(7)46-25(20-45)19-44(16-10-11-21(2)3)38-37(46)26-17-28(41)32(31-27(40)12-9-13-29(31)48)33(42)36(26)47(39(38)50)35-23(6)14-15-43-34(35)22(4)5/h8-9,12-15,17,21-22,24-25,48H,1,10-11,16,18-20H2,2-7H3.
What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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)-3-methyl-9-(4-methylpentyl)-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 687.81 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-9-(4-methylpentyl)-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 166055721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).