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

C23H22FN3O2 — CID 23500622

IUPAC13-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
SMILESCCCCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C23H22FN3O2/c1-2-3-12-26-22(28)19-13-17-16-6-4-5-7-18(16)25-20(17)21(27(19)23(26)29)14-8-10-15(24)11-9-14/h4-11,19,21,25H,2-3,12-13H2,1H3
InChIKeyBLOWKEXXCPLVDE-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.39
Rot. Bonds4

About 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

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 (PubChem CID 23500622) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID23500622
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name13-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
SMILESCCCCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C23H22FN3O2/c1-2-3-12-26-22(28)19-13-17-16-6-4-5-7-18(16)25-20(17)21(27(19)23(26)29)14-8-10-15(24)11-9-14/h4-11,19,21,25H,2-3,12-13H2,1H3
InChIKeyBLOWKEXXCPLVDE-UHFFFAOYSA-N
XLogP4.39
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(10R,15R)-13-butyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10915714
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
13-butyl-10-pyridin-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500614
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
13-[3-(dimethylamino)propyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70193901
(10S,15R)-13-[3-(dimethylamino)propyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70193906
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-ethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 44587699
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
(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
(10S,15R)-13-(2-morpholin-4-ylethyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70195247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O.
What is the InChIKey of 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?
The InChIKey is BLOWKEXXCPLVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-2-3-12-26-22(28)19-13-17-16-6-4-5-7-18(16)25-20(17)21(27(19)23(26)29)14-8-10-15(24)11-9-14/h4-11,19,21,25H,2-3,12-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 391.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23500622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).