(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one

C21H20FN3O — CID 102440811

IUPAC(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
SMILESC[C@]12CCN(c3ccc(F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C21H20FN3O/c1-21-11-13-24(15-8-6-14(22)7-9-15)20(26)25(21)12-10-17-16-4-2-3-5-18(16)23-19(17)21/h2-9,23H,10-13H2,1H3/t21-/m1/s1
InChIKeyPAVQADBXAJKDOZ-OAQYLSRUSA-N
MW349.41 g/mol
LogP4.41
Rot. Bonds1

About (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one

(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one (PubChem CID 102440811) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one.

Molecular Properties

Compound Name(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
PubChem CID102440811
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
SMILESC[C@]12CCN(c3ccc(F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C21H20FN3O/c1-21-11-13-24(15-8-6-14(22)7-9-15)20(26)25(21)12-10-17-16-4-2-3-5-18(16)23-19(17)21/h2-9,23H,10-13H2,1H3/t21-/m1/s1
InChIKeyPAVQADBXAJKDOZ-OAQYLSRUSA-N
XLogP4.41
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one with MolForge

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Related Compounds

4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
4-(2,4-difluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3792571
(2S)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6570642
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoic acid
CID 3801996
(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
CID 162788262
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
(2S)-4-(4-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091426
(2S)-4-(3-acetylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091081
4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3635261
N-[(4-fluorophenyl)methyl]-3-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)butanamide
CID 4835554

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
The IUPAC name of (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one (CID 102440811) is (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one.
What is the SMILES notation for (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
The canonical SMILES for (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one is C[C@]12CCN(c3ccc(F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
The InChIKey is PAVQADBXAJKDOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-21-11-13-24(15-8-6-14(22)7-9-15)20(26)25(21)12-10-17-16-4-2-3-5-18(16)23-19(17)21/h2-9,23H,10-13H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one has a molecular weight of 349.41 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one is sourced from PubChem (CID 102440811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).