(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione

C24H22FN3O5 — CID 170076584

IUPAC(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
SMILESCCN1COc2c(F)cc3nc4c(cc3c2C1)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C24H22FN3O5/c1-3-24(31)16-6-19-20-12(8-28(19)22(29)15(16)10-32-23(24)30)5-13-14-9-27(4-2)11-33-21(14)17(25)7-18(13)26-20/h5-7,31H,3-4,8-11H2,1-2H3/t24-/m0/s1
InChIKeyXWWZZTLCUGVWFS-DEOSSOPVSA-N
MW451.45 g/mol
LogP2.39
Rot. Bonds2

About (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione

(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione (PubChem CID 170076584) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione.

Molecular Properties

Compound Name(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
PubChem CID170076584
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
SMILESCCN1COc2c(F)cc3nc4c(cc3c2C1)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C24H22FN3O5/c1-3-24(31)16-6-19-20-12(8-28(19)22(29)15(16)10-32-23(24)30)5-13-14-9-27(4-2)11-33-21(14)17(25)7-18(13)26-20/h5-7,31H,3-4,8-11H2,1-2H3/t24-/m0/s1
InChIKeyXWWZZTLCUGVWFS-DEOSSOPVSA-N
XLogP2.39
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione with MolForge

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Related Compounds

(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-8-[(propan-2-ylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170068498
8-bromo-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 15589451
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 121459583
(19S)-19-ethyl-7,19-dihydroxy-8-[hydroxy(dimethyl)silyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 162165259
(19S)-19-ethyl-19-hydroxy-7-methyl-8-propan-2-yl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 160767155
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56602815
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 57253747
(5S)-5-ethyl-5-hydroxy-7,19-dioxa-11,18,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),17,21-octaene-6,10-dione
CID 141463944
(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione
CID 44560840
5,19-diethyl-5-hydroxy-8,21-dioxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.017,22]hexacosa-1(26),2,4(10),14,16(25),17(22),23-heptaene-7,11-dione
CID 10884809
(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 159244106
(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6,7-difluoro-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 172508450

Frequently Asked Questions

What is the IUPAC name of (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione?
The IUPAC name of (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione (CID 170076584) is (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione.
What is the SMILES notation for (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione?
The canonical SMILES for (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione is CCN1COc2c(F)cc3nc4c(cc3c2C1)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.
What is the InChIKey of (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione?
The InChIKey is XWWZZTLCUGVWFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-3-24(31)16-6-19-20-12(8-28(19)22(29)15(16)10-32-23(24)30)5-13-14-9-27(4-2)11-33-21(14)17(25)7-18(13)26-20/h5-7,31H,3-4,8-11H2,1-2H3/t24-/m0/s1.
What are the key properties of (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione?
(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione has a molecular weight of 451.45 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione is sourced from PubChem (CID 170076584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).