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

C27H32FN3O5S — CID 171831186

IUPACethane;[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
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc(C(C)O)c(COC=O)c1=O.NC(=O)CS
InChIInChI=1S/C23H21FN2O4.C2H5NOS.C2H6/c1-11-13-4-3-5-14-16-8-26-20(22(16)25-19(21(13)14)7-18(11)24)6-15(12(2)28)17(23(26)29)9-30-10-27;3-2(4)1-5;1-2/h6-7,10,12,28H,3-5,8-9H2,1-2H3;5H,1H2,(H2,3,4);1-2H3
InChIKeyQMACDPMCZFMGCV-UHFFFAOYSA-N
MW529.63 g/mol
LogP3.52
Rot. Bonds5

About 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

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 (PubChem CID 171831186) has the molecular formula C27H32FN3O5S and a molecular weight of 529.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[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
PubChem CID171831186
Molecular FormulaC27H32FN3O5S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Nameethane;[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
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc(C(C)O)c(COC=O)c1=O.NC(=O)CS
InChIInChI=1S/C23H21FN2O4.C2H5NOS.C2H6/c1-11-13-4-3-5-14-16-8-26-20(22(16)25-19(21(13)14)7-18(11)24)6-15(12(2)28)17(23(26)29)9-30-10-27;3-2(4)1-5;1-2/h6-7,10,12,28H,3-5,8-9H2,1-2H3;5H,1H2,(H2,3,4);1-2H3
InChIKeyQMACDPMCZFMGCV-UHFFFAOYSA-N
XLogP3.52
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[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
ethane;(14-fluoro-7,15-dimethyl-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 hydrogen carbonate;2-propan-2-ylsulfanylethanamine
CID 171831143
(14-fluoro-7,15-dimethyl-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 acetate
CID 170076537
(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
[2-amino-12-(aminomethyl)-3-fluoro-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate;ethane
CID 171520892
14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 170091068
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
3-(7-ethyl-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)propanoic acid
CID 163276362
CID 177135260
CID 177135260
ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-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-hydroxybutanal
CID 169179066
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc(C(C)O)c(COC=O)c1=O.NC(=O)CS.
What is the InChIKey of 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?
The InChIKey is QMACDPMCZFMGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4.C2H5NOS.C2H6/c1-11-13-4-3-5-14-16-8-26-20(22(16)25-19(21(13)14)7-18(11)24)6-15(12(2)28)17(23(26)29)9-30-10-27;3-2(4)1-5;1-2/h6-7,10,12,28H,3-5,8-9H2,1-2H3;5H,1H2,(H2,3,4);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 529.63 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171831186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).