1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C28H26FN3O3 — CID 175618939

IUPAC1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC=C(C)/C=C1/Cc2ccccc2C1(F)N1CN(C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21
InChIInChI=1S/C28H26FN3O3/c1-19(2)15-22-16-21-11-7-8-12-23(21)28(22,29)32-18-30(3)27(34)25-26(24(33)13-14-31(25)32)35-17-20-9-5-4-6-10-20/h4-15H,1,16-18H2,2-3H3/b22-15-
InChIKeyIMMJYZFOVSMRJO-JCMHNJIXSA-N
MW471.53 g/mol
LogP4.29
Rot. Bonds5

About 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 175618939) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID175618939
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC=C(C)/C=C1/Cc2ccccc2C1(F)N1CN(C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21
InChIInChI=1S/C28H26FN3O3/c1-19(2)15-22-16-21-11-7-8-12-23(21)28(22,29)32-18-30(3)27(34)25-26(24(33)13-14-31(25)32)35-17-20-9-5-4-6-10-20/h4-15H,1,16-18H2,2-3H3/b22-15-
InChIKeyIMMJYZFOVSMRJO-JCMHNJIXSA-N
XLogP4.29
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Related Compounds

(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate
CID 172970042
(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione
CID 164741391
N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]benzamide
CID 70368497
3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 156901067
3-ethyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 146443928
tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate
CID 175032576
18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione
CID 164741424
1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368390
5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 148829592
4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 58489013
1-benzhydryl-3-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 156560394
(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione
CID 164741432

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 175618939) is 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C=C(C)/C=C1/Cc2ccccc2C1(F)N1CN(C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.
What is the InChIKey of 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is IMMJYZFOVSMRJO-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-19(2)15-22-16-21-11-7-8-12-23(21)28(22,29)32-18-30(3)27(34)25-26(24(33)13-14-31(25)32)35-17-20-9-5-4-6-10-20/h4-15H,1,16-18H2,2-3H3/b22-15-.
What are the key properties of 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 471.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-1-fluoro-2-(2-methylprop-2-enylidene)-3H-inden-1-yl]-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 175618939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).