20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione

C21H27FN4O4 — CID 123395449

IUPAC20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione
SMILESC=NC1CCC(=O)N(C)CC(=O)N2CCCC2COc2ccc(F)cc2C(=O)N1C
InChIInChI=1S/C21H27FN4O4/c1-23-18-8-9-19(27)24(2)12-20(28)26-10-4-5-15(26)13-30-17-7-6-14(22)11-16(17)21(29)25(18)3/h6-7,11,15,18H,1,4-5,8-10,12-13H2,2-3H3
InChIKeyKIVUEJYAJAZDSP-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.55
Rot. Bonds1

About 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione

20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione (PubChem CID 123395449) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione.

Molecular Properties

Compound Name20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione
PubChem CID123395449
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione
SMILESC=NC1CCC(=O)N(C)CC(=O)N2CCCC2COc2ccc(F)cc2C(=O)N1C
InChIInChI=1S/C21H27FN4O4/c1-23-18-8-9-19(27)24(2)12-20(28)26-10-4-5-15(26)13-30-17-7-6-14(22)11-16(17)21(29)25(18)3/h6-7,11,15,18H,1,4-5,8-10,12-13H2,2-3H3
InChIKeyKIVUEJYAJAZDSP-UHFFFAOYSA-N
XLogP1.55
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione with MolForge

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Related Compounds

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CID 70792331
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CID 95463875
(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
CID 71744626
3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54631511
(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
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5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279

Frequently Asked Questions

What is the IUPAC name of 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione?
The IUPAC name of 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione (CID 123395449) is 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione.
What is the SMILES notation for 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione?
The canonical SMILES for 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione is C=NC1CCC(=O)N(C)CC(=O)N2CCCC2COc2ccc(F)cc2C(=O)N1C.
What is the InChIKey of 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione?
The InChIKey is KIVUEJYAJAZDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-23-18-8-9-19(27)24(2)12-20(28)26-10-4-5-15(26)13-30-17-7-6-14(22)11-16(17)21(29)25(18)3/h6-7,11,15,18H,1,4-5,8-10,12-13H2,2-3H3.
What are the key properties of 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione?
20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione has a molecular weight of 418.47 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione is sourced from PubChem (CID 123395449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).