(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

C25H26FN3O5 — CID 170068498

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC(C)C)c(OC)c(F)cc3nc2-1
InChIInChI=1S/C25H26FN3O5/c1-5-25(32)17-7-20-21-13(10-29(20)23(30)16(17)11-34-24(25)31)6-14-15(9-27-12(2)3)22(33-4)18(26)8-19(14)28-21/h6-8,12,27,32H,5,9-11H2,1-4H3/t25-/m0/s1
InChIKeyKXXWXVXLYDQSPI-VWLOTQADSA-N
MW467.50 g/mol
LogP2.73
Rot. Bonds5

About (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

(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 (PubChem CID 170068498) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170068498
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC(C)C)c(OC)c(F)cc3nc2-1
InChIInChI=1S/C25H26FN3O5/c1-5-25(32)17-7-20-21-13(10-29(20)23(30)16(17)11-34-24(25)31)6-14-15(9-27-12(2)3)22(33-4)18(26)8-19(14)28-21/h6-8,12,27,32H,5,9-11H2,1-4H3/t25-/m0/s1
InChIKeyKXXWXVXLYDQSPI-VWLOTQADSA-N
XLogP2.73
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(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)-heptaen-7-yl]amino]phosphonic acid
CID 170068287
(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
19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[3-(propan-2-ylamino)propyl]-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 175812032
(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
sodium;19-ethyl-19-hydroxy-8-methoxy-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;chloride
CID 174754415
19-ethyl-7,19-dihydroxy-8-(methylaminomethyl)-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 75085602
methyl 2-amino-3-[(19S)-19-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-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)-heptaen-8-yl]propanoate
CID 67598096
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(methoxymethyl)-7-methyl-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 171408332
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 167052407
(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)-10-[(2S)-2-aminopropyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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 172508576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC(C)C)c(OC)c(F)cc3nc2-1.
What is the InChIKey of (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?
The InChIKey is KXXWXVXLYDQSPI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-5-25(32)17-7-20-21-13(10-29(20)23(30)16(17)11-34-24(25)31)6-14-15(9-27-12(2)3)22(33-4)18(26)8-19(14)28-21/h6-8,12,27,32H,5,9-11H2,1-4H3/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170068498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).