2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde

C22H22FN3O4S — CID 171520937

IUPAC2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
SMILESCOCc1c(C(C=O)OC)cc2n(c1=O)Cc1c-2nc2cc(F)ccc2c1CNSC
InChIInChI=1S/C22H22FN3O4S/c1-29-11-17-14(20(10-27)30-2)7-19-21-16(9-26(19)22(17)28)15(8-24-31-3)13-5-4-12(23)6-18(13)25-21/h4-7,10,20,24H,8-9,11H2,1-3H3
InChIKeyBENYVNYYCJNMFR-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.96
Rot. Bonds8

About 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde

2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde (PubChem CID 171520937) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde.

Molecular Properties

Compound Name2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
PubChem CID171520937
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
SMILESCOCc1c(C(C=O)OC)cc2n(c1=O)Cc1c-2nc2cc(F)ccc2c1CNSC
InChIInChI=1S/C22H22FN3O4S/c1-29-11-17-14(20(10-27)30-2)7-19-21-16(9-26(19)22(17)28)15(8-24-31-3)13-5-4-12(23)6-18(13)25-21/h4-7,10,20,24H,8-9,11H2,1-3H3
InChIKeyBENYVNYYCJNMFR-UHFFFAOYSA-N
XLogP2.96
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[12-ethyl-8-(methoxymethyl)-2-(2-methylpropoxy)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
CID 177177505
2-[12-ethyl-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 165146250
2-[14-fluoro-6-(methoxymethyl)-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12(20),13,15-heptaen-7-yl]-2-hydroxyacetaldehyde
CID 170346931
2-amino-N-[[7-(1-hydroxy-2-oxoethyl)-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-12-yl]methyl]acetamide
CID 168986491
2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
CID 156842121
ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane
CID 163385164
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
ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] oxolan-2-ylmethyl hydrogen phosphite
CID 144515875
2,6-diaminohexanal;2-hydroxy-2-[7-(methoxymethyl)-12-(methylaminomethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]acetaldehyde
CID 156720992
2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 163276439
2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 176986777

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde?
The IUPAC name of 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde (CID 171520937) is 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde.
What is the SMILES notation for 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde?
The canonical SMILES for 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde is COCc1c(C(C=O)OC)cc2n(c1=O)Cc1c-2nc2cc(F)ccc2c1CNSC.
What is the InChIKey of 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde?
The InChIKey is BENYVNYYCJNMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-29-11-17-14(20(10-27)30-2)7-19-21-16(9-26(19)22(17)28)15(8-24-31-3)13-5-4-12(23)6-18(13)25-21/h4-7,10,20,24H,8-9,11H2,1-3H3.
What are the key properties of 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde?
2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde has a molecular weight of 443.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde is sourced from PubChem (CID 171520937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).