(1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

C23H20FN3O2 — CID 101351939

IUPAC(1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C(=O)[C@@H]2CCCN12
InChIInChI=1S/C23H20FN3O2/c24-14-9-7-13(8-10-14)21-20-16(15-4-1-2-5-17(15)25-20)12-19-22(28)26-11-3-6-18(26)23(29)27(19)21/h1-2,4-5,7-10,18-19,21,25H,3,6,11-12H2/t18-,19-,21?/m0/s1
InChIKeyXDQWLYDUSSZVPG-CHEUHSMRSA-N
MW389.43 g/mol
LogP3.15
Rot. Bonds1

About (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

(1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (PubChem CID 101351939) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.

Molecular Properties

Compound Name(1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
PubChem CID101351939
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name(1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C(=O)[C@@H]2CCCN12
InChIInChI=1S/C23H20FN3O2/c24-14-9-7-13(8-10-14)21-20-16(15-4-1-2-5-17(15)25-20)12-19-22(28)26-11-3-6-18(26)23(29)27(19)21/h1-2,4-5,7-10,18-19,21,25H,3,6,11-12H2/t18-,19-,21?/m0/s1
InChIKeyXDQWLYDUSSZVPG-CHEUHSMRSA-N
XLogP3.15
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione with MolForge

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Related Compounds

(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622
(12R)-12-(1,3-benzodioxol-5-yl)-10,13,17,20-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-14,21-dione
CID 10159769
10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
CID 22500646
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
N-cyclooctyl-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95373648
13-cyclopropyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500624
(2S,8R)-6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 26879240
6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3337652
6-cyclopropyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3830368
(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 25117855

Frequently Asked Questions

What is the IUPAC name of (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The IUPAC name of (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (CID 101351939) is (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.
What is the SMILES notation for (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The canonical SMILES for (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C(=O)[C@@H]2CCCN12.
What is the InChIKey of (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The InChIKey is XDQWLYDUSSZVPG-CHEUHSMRSA-N. The full InChI is InChI=1S/C23H20FN3O2/c24-14-9-7-13(8-10-14)21-20-16(15-4-1-2-5-17(15)25-20)12-19-22(28)26-11-3-6-18(26)23(29)27(19)21/h1-2,4-5,7-10,18-19,21,25H,3,6,11-12H2/t18-,19-,21?/m0/s1.
What are the key properties of (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
(1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione has a molecular weight of 389.43 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is sourced from PubChem (CID 101351939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).