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-tetraen-11-one

C37H40F3N5O4 — CID 166056002

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-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(CCC(C)O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C37H40F3N5O4/c1-7-28(48)43-18-23-17-42(14-12-22(6)46)36-35(44(23)16-21(43)5)24-15-26(39)30(29-25(38)9-8-10-27(29)47)31(40)34(24)45(37(36)49)33-20(4)11-13-41-32(33)19(2)3/h7-11,13,15,19,21-23,46-47H,1,12,14,16-18H2,2-6H3
InChIKeyKVDJDJDXLRLXNK-UHFFFAOYSA-N
MW675.75 g/mol
LogP5.79
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-tetraen-11-one

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-tetraen-11-one (PubChem CID 166056002) has the molecular formula C37H40F3N5O4 and a molecular weight of 675.75 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-tetraen-11-one.

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-tetraen-11-one
PubChem CID166056002
Molecular FormulaC37H40F3N5O4
Molecular Weight675.75 g/mol
Exact Mass675.30
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-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(CCC(C)O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C37H40F3N5O4/c1-7-28(48)43-18-23-17-42(14-12-22(6)46)36-35(44(23)16-21(43)5)24-15-26(39)30(29-25(38)9-8-10-27(29)47)31(40)34(24)45(37(36)49)33-20(4)11-13-41-32(33)19(2)3/h7-11,13,15,19,21-23,46-47H,1,12,14,16-18H2,2-6H3
InChIKeyKVDJDJDXLRLXNK-UHFFFAOYSA-N
XLogP5.79
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 55.79
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-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-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-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 166056002) 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-tetraen-11-one.
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-tetraen-11-one?
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-tetraen-11-one is C=CC(=O)N1CC2CN(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-tetraen-11-one?
The InChIKey is KVDJDJDXLRLXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O4/c1-7-28(48)43-18-23-17-42(14-12-22(6)46)36-35(44(23)16-21(43)5)24-15-26(39)30(29-25(38)9-8-10-27(29)47)31(40)34(24)45(37(36)49)33-20(4)11-13-41-32(33)19(2)3/h7-11,13,15,19,21-23,46-47H,1,12,14,16-18H2,2-6H3.
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-tetraen-11-one?
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-tetraen-11-one has a molecular weight of 675.75 g/mol, XLogP of 5.79, 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-tetraen-11-one is sourced from PubChem (CID 166056002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).