(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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

C35H34F3N5O5 — CID 166055916

IUPAC(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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)N1C[C@@H]2C(=O)N(CCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/C35H34F3N5O5/c1-6-25(46)41-16-23-34(47)40(12-13-44)33-32(42(23)15-19(41)5)20-14-22(37)27(26-21(36)8-7-9-24(26)45)28(38)31(20)43(35(33)48)30-18(4)10-11-39-29(30)17(2)3/h6-11,14,17,19,23,44-45H,1,12-13,15-16H2,2-5H3/t19-,23-/m1/s1
InChIKeyCZUUYYVENUZOOF-AUSIDOKSSA-N
MW661.68 g/mol
LogP4.54
Rot. Bonds6

About (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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

(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 166055916) has the molecular formula C35H34F3N5O5 and a molecular weight of 661.68 g/mol. Its IUPAC name is (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 Name(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 CID166055916
Molecular FormulaC35H34F3N5O5
Molecular Weight661.68 g/mol
Exact Mass661.25
IUPAC Name(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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)N1C[C@@H]2C(=O)N(CCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/C35H34F3N5O5/c1-6-25(46)41-16-23-34(47)40(12-13-44)33-32(42(23)15-19(41)5)20-14-22(37)27(26-21(36)8-7-9-24(26)45)28(38)31(20)43(35(33)48)30-18(4)10-11-39-29(30)17(2)3/h6-11,14,17,19,23,44-45H,1,12-13,15-16H2,2-5H3/t19-,23-/m1/s1
InChIKeyCZUUYYVENUZOOF-AUSIDOKSSA-N
XLogP4.54
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.68
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 166055916) is (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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)N1C[C@@H]2C(=O)N(CCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.
What is the InChIKey of (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 CZUUYYVENUZOOF-AUSIDOKSSA-N. The full InChI is InChI=1S/C35H34F3N5O5/c1-6-25(46)41-16-23-34(47)40(12-13-44)33-32(42(23)15-19(41)5)20-14-22(37)27(26-21(36)8-7-9-24(26)45)28(38)31(20)43(35(33)48)30-18(4)10-11-39-29(30)17(2)3/h6-11,14,17,19,23,44-45H,1,12-13,15-16H2,2-5H3/t19-,23-/m1/s1.
What are the key properties of (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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?
(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 661.68 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(2-hydroxyethyl)-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 166055916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).