(5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

C35H34FN3O6 — CID 164785184

IUPAC(5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCc1ccc(NC2CCCCC2)c(F)c1)OCO3
InChIInChI=1S/C35H34FN3O6/c1-2-35(42)25-14-29-32-23(16-39(29)33(40)24(25)17-43-34(35)41)21(22-13-30-31(45-18-44-30)15-28(22)38-32)10-8-19-9-11-27(26(36)12-19)37-20-6-4-3-5-7-20/h9,11-15,20,37,42H,2-8,10,16-18H2,1H3/t35-/m0/s1
InChIKeyOXCOZBPIDKCGFP-DHUJRADRSA-N
MW611.67 g/mol
LogP5.48
Rot. Bonds6

About (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

(5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (PubChem CID 164785184) has the molecular formula C35H34FN3O6 and a molecular weight of 611.67 g/mol. Its IUPAC name is (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.

Molecular Properties

Compound Name(5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
PubChem CID164785184
Molecular FormulaC35H34FN3O6
Molecular Weight611.67 g/mol
Exact Mass611.24
IUPAC Name(5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCc1ccc(NC2CCCCC2)c(F)c1)OCO3
InChIInChI=1S/C35H34FN3O6/c1-2-35(42)25-14-29-32-23(16-39(29)33(40)24(25)17-43-34(35)41)21(22-13-30-31(45-18-44-30)15-28(22)38-32)10-8-19-9-11-27(26(36)12-19)37-20-6-4-3-5-7-20/h9,11-15,20,37,42H,2-8,10,16-18H2,1H3/t35-/m0/s1
InChIKeyOXCOZBPIDKCGFP-DHUJRADRSA-N
XLogP5.48
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione with MolForge

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Related Compounds

(5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146275675
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
5-ethyl-5-hydroxy-14-[2-(propan-2-ylamino)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 15513746
(5S)-5-ethyl-5-hydroxy-14-(2-piperidin-1-ylethyl)-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146273932
3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propanal
CID 170162046
(5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146275686
5-ethyl-5-hydroxy-14-[2-[[(3S)-oxolan-3-yl]amino]ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 175524022
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571917
2-amino-N-cyclopropyl-N-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propyl]acetamide
CID 171408331
(5S)-14-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 165141058
ethyl-[2-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]ethyl]carbamic acid
CID 170162949

Frequently Asked Questions

What is the IUPAC name of (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The IUPAC name of (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (CID 164785184) is (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.
What is the SMILES notation for (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The canonical SMILES for (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCc1ccc(NC2CCCCC2)c(F)c1)OCO3.
What is the InChIKey of (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The InChIKey is OXCOZBPIDKCGFP-DHUJRADRSA-N. The full InChI is InChI=1S/C35H34FN3O6/c1-2-35(42)25-14-29-32-23(16-39(29)33(40)24(25)17-43-34(35)41)21(22-13-30-31(45-18-44-30)15-28(22)38-32)10-8-19-9-11-27(26(36)12-19)37-20-6-4-3-5-7-20/h9,11-15,20,37,42H,2-8,10,16-18H2,1H3/t35-/m0/s1.
What are the key properties of (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
(5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione has a molecular weight of 611.67 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is sourced from PubChem (CID 164785184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).