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)methanethioamide

C25H22FN3O3S — CID 171559041

IUPACN-(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)methanethioamide
SMILESCCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC=S)CC3
InChIInChI=1S/C25H22FN3O3S/c1-3-12-14-6-20-23-15(8-29(20)24(30)16(14)9-32-25(12)31)22-18(27-10-33)5-4-13-11(2)17(26)7-19(28-23)21(13)22/h6-7,10,12,18H,3-5,8-9H2,1-2H3,(H,27,33)
InChIKeyRXVIUIBFFKCPMH-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.96
Rot. Bonds3

About 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)methanethioamide

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)methanethioamide (PubChem CID 171559041) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 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)methanethioamide.

Molecular Properties

Compound NameN-(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)methanethioamide
PubChem CID171559041
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-(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)methanethioamide
SMILESCCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC=S)CC3
InChIInChI=1S/C25H22FN3O3S/c1-3-12-14-6-20-23-15(8-29(20)24(30)16(14)9-32-25(12)31)22-18(27-10-33)5-4-13-11(2)17(26)7-19(28-23)21(13)22/h6-7,10,12,18H,3-5,8-9H2,1-2H3,(H,27,33)
InChIKeyRXVIUIBFFKCPMH-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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)methanethioamide with MolForge

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Related Compounds

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
ethyl 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]carbamate
CID 170117517
10-ethyl-18-fluoro-19,23-dimethyl-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)-heptaene-5,9-dione
CID 178152592
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-cyclopropyl-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 156516824
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)-3-hydroxyoxetane-3-carboxamide
CID 166119338
10-ethyl-18-fluoro-23-hydroxy-19-methyl-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)-heptaene-5,9-dione;formamide
CID 163276390
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-(hydroxymethyl)-1,3-oxazole-4-carboxamide
CID 166119656
23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-19-methyl-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)-heptaene-5,9-dione
CID 166119517
(10S,23S)-23-amino-18-fluoro-19-methyl-10-propyl-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)-heptaene-5,9-dione
CID 154980866
[4-(methylaminooxy)phenyl]methyl 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)carbamate
CID 178079960
(3S)-3-[[(2-aminoacetyl)amino]methoxy]-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]butanamide
CID 171446433

Frequently Asked Questions

What is the IUPAC name of 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)methanethioamide?
The IUPAC name of 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)methanethioamide (CID 171559041) is 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)methanethioamide.
What is the SMILES notation for 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)methanethioamide?
The canonical SMILES for 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)methanethioamide is CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC=S)CC3.
What is the InChIKey of 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)methanethioamide?
The InChIKey is RXVIUIBFFKCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-3-12-14-6-20-23-15(8-29(20)24(30)16(14)9-32-25(12)31)22-18(27-10-33)5-4-13-11(2)17(26)7-19(28-23)21(13)22/h6-7,10,12,18H,3-5,8-9H2,1-2H3,(H,27,33).
What are the key properties of 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)methanethioamide?
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)methanethioamide has a molecular weight of 463.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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)methanethioamide is sourced from PubChem (CID 171559041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).