(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

C25H23F3N2O4 — CID 160767155

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C(C)C)c(C)c(C(F)(F)F)cc3nc2-1
InChIInChI=1S/C25H23F3N2O4/c1-5-24(33)17-8-19-21-13(9-30(19)22(31)15(17)10-34-23(24)32)6-14-18(29-21)7-16(25(26,27)28)12(4)20(14)11(2)3/h6-8,11,33H,5,9-10H2,1-4H3/t24-/m0/s1
InChIKeyYAWMHUMBKZWKOV-DEOSSOPVSA-N
MW472.46 g/mol
LogP4.53
Rot. Bonds2

About (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

(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 (PubChem CID 160767155) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160767155
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C(C)C)c(C)c(C(F)(F)F)cc3nc2-1
InChIInChI=1S/C25H23F3N2O4/c1-5-24(33)17-8-19-21-13(9-30(19)22(31)15(17)10-34-23(24)32)6-14-18(29-21)7-16(25(26,27)28)12(4)20(14)11(2)3/h6-8,11,33H,5,9-10H2,1-4H3/t24-/m0/s1
InChIKeyYAWMHUMBKZWKOV-DEOSSOPVSA-N
XLogP4.53
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-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 139571743
(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
(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-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-10-one
CID 157318991
(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
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)-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
(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
(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-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C(C)C)c(C)c(C(F)(F)F)cc3nc2-1.
What is the InChIKey of (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?
The InChIKey is YAWMHUMBKZWKOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-5-24(33)17-8-19-21-13(9-30(19)22(31)15(17)10-34-23(24)32)6-14-18(29-21)7-16(25(26,27)28)12(4)20(14)11(2)3/h6-8,11,33H,5,9-10H2,1-4H3/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.46 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160767155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).