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

C21H17FN2O4S — CID 170346931

IUPAC2-[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
SMILESCOCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)cc3c2c1CCS3
InChIInChI=1S/C21H17FN2O4S/c1-28-9-14-12(17(26)8-25)6-16-20-13(7-24(16)21(14)27)11-2-3-29-18-5-10(22)4-15(23-20)19(11)18/h4-6,8,17,26H,2-3,7,9H2,1H3
InChIKeyJEAJFGNGMFHRDR-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.59
Rot. Bonds4

About 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

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 (PubChem CID 170346931) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170346931
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name2-[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
SMILESCOCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)cc3c2c1CCS3
InChIInChI=1S/C21H17FN2O4S/c1-28-9-14-12(17(26)8-25)6-16-20-13(7-24(16)21(14)27)11-2-3-29-18-5-10(22)4-15(23-20)19(11)18/h4-6,8,17,26H,2-3,7,9H2,1H3
InChIKeyJEAJFGNGMFHRDR-UHFFFAOYSA-N
XLogP2.59
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-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-19-yl]-1-hydroxycyclobutane-1-carboxamide
CID 170351245
ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
CID 156842121
N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-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-19-yl]-3-(methylamino)propanamide
CID 170347874
2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde
CID 134409055
2-[14-fluoro-6-(methoxymethyl)-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-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine
CID 178136319
2-[14-amino-12-butyl-7-(methoxymethyl)-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]-2-hydroxyacetaldehyde
CID 153350109
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
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-[3-fluoro-8-(methoxymethyl)-12-[(methylsulfanylamino)methyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
CID 171520937
N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetamide;ethane;2-[14-fluoro-6-(methoxymethyl)-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-7-yl]-2-hydroxyacetaldehyde
CID 164599858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)cc3c2c1CCS3.
What is the InChIKey of 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?
The InChIKey is JEAJFGNGMFHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-28-9-14-12(17(26)8-25)6-16-20-13(7-24(16)21(14)27)11-2-3-29-18-5-10(22)4-15(23-20)19(11)18/h4-6,8,17,26H,2-3,7,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 412.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170346931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).