(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

C25H26FN3O5 — CID 87925231

IUPAC(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](OCCF)c2cc3cc(CN(C)C)ccc3nc2-1
InChIInChI=1S/C25H26FN3O5/c1-4-25(32)18-11-20-21-16(10-15-9-14(12-28(2)3)5-6-19(15)27-21)23(33-8-7-26)29(20)22(30)17(18)13-34-24(25)31/h5-6,9-11,23,32H,4,7-8,12-13H2,1-3H3/t23-,25-/m0/s1
InChIKeyGXTPVNRFCAYVTP-ZCYQVOJMSA-N
MW467.50 g/mol
LogP2.63
Rot. Bonds6

About (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (PubChem CID 87925231) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
PubChem CID87925231
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](OCCF)c2cc3cc(CN(C)C)ccc3nc2-1
InChIInChI=1S/C25H26FN3O5/c1-4-25(32)18-11-20-21-16(10-15-9-14(12-28(2)3)5-6-19(15)27-21)23(33-8-7-26)29(20)22(30)17(18)13-34-24(25)31/h5-6,9-11,23,32H,4,7-8,12-13H2,1-3H3/t23-,25-/m0/s1
InChIKeyGXTPVNRFCAYVTP-ZCYQVOJMSA-N
XLogP2.63
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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 23631031
19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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 68555634
(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 10277556
(12S,19S)-19-ethyl-12,19-dihydroxy-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 162984739
(12R,19S)-8-[(dimethylamino)methyl]-19-ethyl-7,12,19-trihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 10203444
(19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57089621
N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-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-12-yl]-2-phenylacetamide
CID 53310085
methyl 2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-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-12-yl]acetate
CID 15489222
methyl 3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]propanoate
CID 57141141
7-[(dimethylamino)methyl]-19-ethyl-8,19-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 135939737
(19S)-19-ethyl-12,19-dihydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 11269837
(19S)-19-ethyl-19-hydroxy-7-nonyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57461918

Frequently Asked Questions

What is the IUPAC name of (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The IUPAC name of (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (CID 87925231) is (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The canonical SMILES for (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](OCCF)c2cc3cc(CN(C)C)ccc3nc2-1.
What is the InChIKey of (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The InChIKey is GXTPVNRFCAYVTP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-4-25(32)18-11-20-21-16(10-15-9-14(12-28(2)3)5-6-19(15)27-21)23(33-8-7-26)29(20)22(30)17(18)13-34-24(25)31/h5-6,9-11,23,32H,4,7-8,12-13H2,1-3H3/t23-,25-/m0/s1.
What are the key properties of (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
(12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione has a molecular weight of 467.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,19S)-7-[(dimethylamino)methyl]-19-ethyl-12-(2-fluoroethoxy)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 87925231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).