[3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone

C22H24FN4O6P — CID 175942196

IUPAC[3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone
SMILESCCC(OP1(=O)OOO1)C(F)C(C)n1cc2c3c(ncnc31)N(C(=O)c1ccccc1)CCC2
InChIInChI=1S/C22H24FN4O6P/c1-3-17(30-34(29)32-31-33-34)19(23)14(2)27-12-16-10-7-11-26(20-18(16)21(27)25-13-24-20)22(28)15-8-5-4-6-9-15/h4-6,8-9,12-14,17,19H,3,7,10-11H2,1-2H3
InChIKeyIHRDNEGLISBBJI-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.72
Rot. Bonds7

About [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone

[3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone (PubChem CID 175942196) has the molecular formula C22H24FN4O6P and a molecular weight of 490.43 g/mol. Its IUPAC name is [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone
PubChem CID175942196
Molecular FormulaC22H24FN4O6P
Molecular Weight490.43 g/mol
Exact Mass490.14
IUPAC Name[3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone
SMILESCCC(OP1(=O)OOO1)C(F)C(C)n1cc2c3c(ncnc31)N(C(=O)c1ccccc1)CCC2
InChIInChI=1S/C22H24FN4O6P/c1-3-17(30-34(29)32-31-33-34)19(23)14(2)27-12-16-10-7-11-26(20-18(16)21(27)25-13-24-20)22(28)15-8-5-4-6-9-15/h4-6,8-9,12-14,17,19H,3,7,10-11H2,1-2H3
InChIKeyIHRDNEGLISBBJI-UHFFFAOYSA-N
XLogP4.72
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone with MolForge

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Related Compounds

[(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 171465951
[(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 169293120
(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 15267724
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162693722
3,4-dihydro-2H-quinolin-1-yl-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557715
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162693723
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)butanamide
CID 939823
[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162693614
methyl N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)carbamate
CID 16834631
N-butan-2-yl-5-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-3-carboxamide
CID 109102375
N,N-diethyl-8-hydroxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 79161867
3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-3-yl)methanone
CID 110762715

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?
The IUPAC name of [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone (CID 175942196) is [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone.
What is the SMILES notation for [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?
The canonical SMILES for [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone is CCC(OP1(=O)OOO1)C(F)C(C)n1cc2c3c(ncnc31)N(C(=O)c1ccccc1)CCC2.
What is the InChIKey of [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?
The InChIKey is IHRDNEGLISBBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN4O6P/c1-3-17(30-34(29)32-31-33-34)19(23)14(2)27-12-16-10-7-11-26(20-18(16)21(27)25-13-24-20)22(28)15-8-5-4-6-9-15/h4-6,8-9,12-14,17,19H,3,7,10-11H2,1-2H3.
What are the key properties of [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?
[3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone has a molecular weight of 490.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[(4-oxo-1,2,3,4λ5-trioxaphosphetan-4-yl)oxy]hexan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone is sourced from PubChem (CID 175942196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).