ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid

C25H26FN3O4 — CID 171559058

IUPACethane;4-[(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-19-yl)amino]-4-oxobutanoic acid
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4NC(=O)CCC(=O)O)Cn1c-3cccc1=O
InChIInChI=1S/C23H20FN3O4.C2H6/c1-11-12-5-6-15(25-18(28)7-8-20(30)31)22-13-10-27-17(3-2-4-19(27)29)23(13)26-16(21(12)22)9-14(11)24;1-2/h2-4,9,15H,5-8,10H2,1H3,(H,25,28)(H,30,31);1-2H3
InChIKeyDMHHNQPYRLONKA-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.87
Rot. Bonds4

About ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid

ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid (PubChem CID 171559058) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Nameethane;4-[(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-19-yl)amino]-4-oxobutanoic acid
PubChem CID171559058
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Nameethane;4-[(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-19-yl)amino]-4-oxobutanoic acid
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4NC(=O)CCC(=O)O)Cn1c-3cccc1=O
InChIInChI=1S/C23H20FN3O4.C2H6/c1-11-12-5-6-15(25-18(28)7-8-20(30)31)22-13-10-27-17(3-2-4-19(27)29)23(13)26-16(21(12)22)9-14(11)24;1-2/h2-4,9,15H,5-8,10H2,1H3,(H,25,28)(H,30,31);1-2H3
InChIKeyDMHHNQPYRLONKA-UHFFFAOYSA-N
XLogP3.87
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide
CID 169449931
3-amino-N-[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propanamide
CID 126589603
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide
CID 177137074
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]hexanamide
CID 170179827
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(3-hydroxyphenyl)acetamide
CID 176763489
N-[(10R,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
CID 166670828
4-amino-N-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide
CID 146323980
[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]carbamic acid
CID 118321516
N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-2-hydroxyacetamide;methylcyclopropane
CID 176989056
2-[2-aminoethyl-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]acetic acid
CID 126512041
3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane
CID 171558999
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-(2-hydroxyethoxy)propanamide
CID 170221505

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid?
The IUPAC name of ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid (CID 171559058) is ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid is CC.Cc1c(F)cc2nc3c(c4c2c1CCC4NC(=O)CCC(=O)O)Cn1c-3cccc1=O.
What is the InChIKey of ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid?
The InChIKey is DMHHNQPYRLONKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4.C2H6/c1-11-12-5-6-15(25-18(28)7-8-20(30)31)22-13-10-27-17(3-2-4-19(27)29)23(13)26-16(21(12)22)9-14(11)24;1-2/h2-4,9,15H,5-8,10H2,1H3,(H,25,28)(H,30,31);1-2H3.
What are the key properties of ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid?
ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid has a molecular weight of 451.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 171559058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).