[2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane

C22H25FN4O4 — CID 171520892

IUPAC[2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane
SMILESCC.CC(O)c1cc2n(c(=O)c1COC=O)Cc1c-2nc2cc(F)c(N)cc2c1CN
InChIInChI=1S/C20H19FN4O4.C2H6/c1-9(27)10-3-18-19-13(6-25(18)20(28)14(10)7-29-8-26)12(5-22)11-2-16(23)15(21)4-17(11)24-19;1-2/h2-4,8-9,27H,5-7,22-23H2,1H3;1-2H3
InChIKeyCRBGFWNXPHGWSZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.36
Rot. Bonds5

About [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane

[2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane (PubChem CID 171520892) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane.

Molecular Properties

Compound Name[2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane
PubChem CID171520892
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name[2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane
SMILESCC.CC(O)c1cc2n(c(=O)c1COC=O)Cc1c-2nc2cc(F)c(N)cc2c1CN
InChIInChI=1S/C20H19FN4O4.C2H6/c1-9(27)10-3-18-19-13(6-25(18)20(28)14(10)7-29-8-26)12(5-22)11-2-16(23)15(21)4-17(11)24-19;1-2/h2-4,8-9,27H,5-7,22-23H2,1H3;1-2H3
InChIKeyCRBGFWNXPHGWSZ-UHFFFAOYSA-N
XLogP2.36
TPSA133.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[12-ethyl-2-hydroxy-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 153350098
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;2-sulfanylacetamide
CID 171831186
[2-hydroxy-7-[(1R)-1-hydroxyethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 146416809
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;5-(hydroxymethyl)-1H-pyrazole-3-carboxamide
CID 166119697
2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
CID 156842121
2-[12-(aminomethyl)-1-ethyl-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 165141197
[14-fluoro-7-(1-hydroxyethyl)-19-(3-hydroxy-2-oxopyrrolidin-1-yl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 170342725
2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid
CID 171520939
[7-(1-ethoxyethyl)-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 170097504
[2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 166138609
(19-amino-7-butan-2-yl-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl formate
CID 163276269
[12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 176572908

Frequently Asked Questions

What is the IUPAC name of [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane?
The IUPAC name of [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane (CID 171520892) is [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane.
What is the SMILES notation for [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane?
The canonical SMILES for [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane is CC.CC(O)c1cc2n(c(=O)c1COC=O)Cc1c-2nc2cc(F)c(N)cc2c1CN.
What is the InChIKey of [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane?
The InChIKey is CRBGFWNXPHGWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4.C2H6/c1-9(27)10-3-18-19-13(6-25(18)20(28)14(10)7-29-8-26)12(5-22)11-2-16(23)15(21)4-17(11)24-19;1-2/h2-4,8-9,27H,5-7,22-23H2,1H3;1-2H3.
What are the key properties of [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane?
[2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane has a molecular weight of 428.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane is sourced from PubChem (CID 171520892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).