(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

C22H19F2N3O4 — CID 172508450

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(F)cc1c2[C@H](C)N
InChIInChI=1S/C22H19F2N3O4/c1-3-22(30)13-5-17-19-11(7-27(17)20(28)12(13)8-31-21(22)29)18(9(2)25)10-4-14(23)15(24)6-16(10)26-19/h4-6,9,30H,3,7-8,25H2,1-2H3/t9-,22-/m0/s1
InChIKeyCBIMOSGGCSJHBT-AUADJRAKSA-N
MW427.41 g/mol
LogP2.38
Rot. Bonds2

About (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

(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 (PubChem CID 172508450) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172508450
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(F)cc1c2[C@H](C)N
InChIInChI=1S/C22H19F2N3O4/c1-3-22(30)13-5-17-19-11(7-27(17)20(28)12(13)8-31-21(22)29)18(9(2)25)10-4-14(23)15(24)6-16(10)26-19/h4-6,9,30H,3,7-8,25H2,1-2H3/t9-,22-/m0/s1
InChIKeyCBIMOSGGCSJHBT-AUADJRAKSA-N
XLogP2.38
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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 172508350
(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[(1R)-1-piperidin-1-ylethyl]-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 172508534
(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
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(1S)-1-(2-hydroxyethylamino)ethyl]-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 172508639
(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
N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-2-hydroxyacetamide
CID 172508330
(19S)-10-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-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 172508427
(2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 172508445
(19S)-19-ethyl-7,19-dihydroxy-10-[(1R)-1-hydroxyethyl]-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 172508486
(2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-2-hydroxy-2-phenylacetamide
CID 172508362
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(3S)-3-hydroxybutyl]-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 171407910
(19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-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 172508425

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(F)cc1c2[C@H](C)N.
What is the InChIKey of (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?
The InChIKey is CBIMOSGGCSJHBT-AUADJRAKSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c1-3-22(30)13-5-17-19-11(7-27(17)20(28)12(13)8-31-21(22)29)18(9(2)25)10-4-14(23)15(24)6-16(10)26-19/h4-6,9,30H,3,7-8,25H2,1-2H3/t9-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172508450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).