(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one

C26H25FN4O3 — CID 138678765

IUPAC(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one
SMILESC=CC(=O)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(C)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C26H25FN4O3/c1-5-21(33)30-9-10-31-19(13-30)26(34)29(4)18-12-28-24-15(3)22(14(2)11-16(24)25(18)31)23-17(27)7-6-8-20(23)32/h5-8,11-12,19,32H,1,9-10,13H2,2-4H3/t19-/m1/s1
InChIKeyDQGAMQCZKDUQCD-LJQANCHMSA-N
MW460.51 g/mol
LogP3.54
Rot. Bonds2

About (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one

(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one (PubChem CID 138678765) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one.

Molecular Properties

Compound Name(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one
PubChem CID138678765
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one
SMILESC=CC(=O)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(C)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C26H25FN4O3/c1-5-21(33)30-9-10-31-19(13-30)26(34)29(4)18-12-28-24-15(3)22(14(2)11-16(24)25(18)31)23-17(27)7-6-8-20(23)32/h5-8,11-12,19,32H,1,9-10,13H2,2-4H3/t19-/m1/s1
InChIKeyDQGAMQCZKDUQCD-LJQANCHMSA-N
XLogP3.54
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one?
The IUPAC name of (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one (CID 138678765) is (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one.
What is the SMILES notation for (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one?
The canonical SMILES for (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one is C=CC(=O)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(C)cc34)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one?
The InChIKey is DQGAMQCZKDUQCD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-5-21(33)30-9-10-31-19(13-30)26(34)29(4)18-12-28-24-15(3)22(14(2)11-16(24)25(18)31)23-17(27)7-6-8-20(23)32/h5-8,11-12,19,32H,1,9-10,13H2,2-4H3/t19-/m1/s1.
What are the key properties of (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one?
(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one has a molecular weight of 460.51 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-8-one is sourced from PubChem (CID 138678765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).