(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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

C27H20FN3O6 — CID 171407912

IUPAC(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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)Cc2c-1nc1cc(F)c(C)cc1c2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20FN3O6/c1-3-27(34)19-9-22-24-17(11-30(22)25(32)18(19)12-37-26(27)33)23(14-4-6-15(7-5-14)31(35)36)16-8-13(2)20(28)10-21(16)29-24/h4-10,34H,3,11-12H2,1-2H3/t27-/m0/s1
InChIKeyIJHSAKKCLCZHJJ-MHZLTWQESA-N
MW501.47 g/mol
LogP4.10
Rot. Bonds3

About (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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 171407912) has the molecular formula C27H20FN3O6 and a molecular weight of 501.47 g/mol. Its IUPAC name is (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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 CID171407912
Molecular FormulaC27H20FN3O6
Molecular Weight501.47 g/mol
Exact Mass501.13
IUPAC Name(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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)Cc2c-1nc1cc(F)c(C)cc1c2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20FN3O6/c1-3-27(34)19-9-22-24-17(11-30(22)25(32)18(19)12-37-26(27)33)23(14-4-6-15(7-5-14)31(35)36)16-8-13(2)20(28)10-21(16)29-24/h4-10,34H,3,11-12H2,1-2H3/t27-/m0/s1
InChIKeyIJHSAKKCLCZHJJ-MHZLTWQESA-N
XLogP4.10
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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)-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)-10-(1-acetylazetidin-3-yl)-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 172508568
(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
(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
(4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-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-10-yl]methyl]carbamate
CID 166138748
(19S)-10-(aminomethyl)-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;2,2,2-trifluoroacetic acid
CID 169450518
(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[2-(methylamino)ethoxy]-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 171408335
(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
N-[[(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]methyl]-1-hydroxycyclopropane-1-carboxamide
CID 169274039
sodium;(19S)-10-(4-bromobutyl)-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;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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;methanethiolate
CID 162001848
N-[[(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]methyl]pentanamide
CID 162143379

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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 171407912) is (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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)Cc2c-1nc1cc(F)c(C)cc1c2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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 IJHSAKKCLCZHJJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H20FN3O6/c1-3-27(34)19-9-22-24-17(11-30(22)25(32)18(19)12-37-26(27)33)23(14-4-6-15(7-5-14)31(35)36)16-8-13(2)20(28)10-21(16)29-24/h4-10,34H,3,11-12H2,1-2H3/t27-/m0/s1.
What are the key properties of (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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-6-fluoro-19-hydroxy-7-methyl-10-(4-nitrophenyl)-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 501.47 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 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-methyl-10-(4-nitrophenyl)-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 171407912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).