(19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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

C19H12F2N2O4 — CID 59072396

IUPAC(19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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
SMILES[3H]c1c2c(nc3ccc(F)c(F)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)O
InChIInChI=1S/C19H12F2N2O4/c1-19(26)11-5-14-16-8(4-9-13(22-16)3-2-12(20)15(9)21)6-23(14)17(24)10(11)7-27-18(19)25/h2-5,26H,6-7H2,1H3/t19-/m0/s1/i4T
InChIKeyBQSFVXIDRUGVST-GUMOZIEHSA-N
MW372.32 g/mol
LogP1.97
Rot. Bonds

About (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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 59072396) has the molecular formula C19H12F2N2O4 and a molecular weight of 372.32 g/mol. Its IUPAC name is (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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 CID59072396
Molecular FormulaC19H12F2N2O4
Molecular Weight372.32 g/mol
Exact Mass372.08
IUPAC Name(19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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
SMILES[3H]c1c2c(nc3ccc(F)c(F)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)O
InChIInChI=1S/C19H12F2N2O4/c1-19(26)11-5-14-16-8(4-9-13(22-16)3-2-12(20)15(9)21)6-23(14)17(24)10(11)7-27-18(19)25/h2-5,26H,6-7H2,1H3/t19-/m0/s1/i4T
InChIKeyBQSFVXIDRUGVST-GUMOZIEHSA-N
XLogP1.97
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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)-7,19-dihydroxy-19-methyl-10-tritio-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 59072389
actinium;(19S)-7,19-dihydroxy-19-methyl-10-tritio-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 59072388
(19S)-6-amino-19-hydroxy-19-methyl-10-tritio-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;methanethiol
CID 90861509
(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
7,19-diethyl-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;hydrochloride
CID 174832043
(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
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
8,19-diethyl-7,19-dimethyl-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 18336741
(10S,23R)-23-amino-18-fluoro-10-hydroxy-10,19,23-trimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170440037
(18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3(12),4(9),10,13,15,17(22)-heptaene-19,23-dione
CID 44560840
19-ethyl-7-hydroxy-19-methyl-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 143485013

Frequently Asked Questions

What is the IUPAC name of (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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 59072396) is (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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 [3H]c1c2c(nc3ccc(F)c(F)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(C)O.
What is the InChIKey of (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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 BQSFVXIDRUGVST-GUMOZIEHSA-N. The full InChI is InChI=1S/C19H12F2N2O4/c1-19(26)11-5-14-16-8(4-9-13(22-16)3-2-12(20)15(9)21)6-23(14)17(24)10(11)7-27-18(19)25/h2-5,26H,6-7H2,1H3/t19-/m0/s1/i4T.
What are the key properties of (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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 372.32 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-7,8-difluoro-19-hydroxy-19-methyl-10-tritio-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 59072396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).