(20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

C29H26FN3O4 — CID 69476687

IUPAC(20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)ccc1c2-c1ccc(N(C)C)cc1
InChIInChI=1S/C29H26FN3O4/c1-4-29(36)13-25(34)37-15-21-22(29)12-24-27-20(14-33(24)28(21)35)26(16-5-8-18(9-6-16)32(2)3)19-10-7-17(30)11-23(19)31-27/h5-12,36H,4,13-15H2,1-3H3/t29-/m1/s1
InChIKeyXOWWKSMFCFFZEU-GDLZYMKVSA-N
MW499.54 g/mol
LogP4.34
Rot. Bonds3

About (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

(20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (PubChem CID 69476687) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name(20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
PubChem CID69476687
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name(20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)ccc1c2-c1ccc(N(C)C)cc1
InChIInChI=1S/C29H26FN3O4/c1-4-29(36)13-25(34)37-15-21-22(29)12-24-27-20(14-33(24)28(21)35)26(16-5-8-18(9-6-16)32(2)3)19-10-7-17(30)11-23(19)31-27/h5-12,36H,4,13-15H2,1-3H3/t29-/m1/s1
InChIKeyXOWWKSMFCFFZEU-GDLZYMKVSA-N
XLogP4.34
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione with MolForge

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Related Compounds

(20R)-20-ethyl-6-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10026884
(20R)-20-ethyl-6,7-difluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 10004924
10-[(dimethylamino)methyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 70248016
(20R)-7-amino-20-ethyl-8-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10004786
20-ethyl-7,20-dihydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 46839093
20-ethyl-6-fluoro-20-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10500818
5-ethyl-5-hydroxy-8-oxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.018,23]hexacosa-1(14),2,4(10),15,17,19,21,23,25-nonaene-7,11-dione
CID 57298582
5,19-diethyl-5-hydroxy-8,21-dioxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.017,22]hexacosa-1(26),2,4(10),14,16(25),17(22),23-heptaene-7,11-dione
CID 10884809
20-ethyl-20-hydroxy-6,7-dimethoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 70248719
8-(benzylideneamino)-20-ethyl-20-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 53392997
(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
(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate
CID 56851525

Frequently Asked Questions

What is the IUPAC name of (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The IUPAC name of (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (CID 69476687) is (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.
What is the SMILES notation for (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The canonical SMILES for (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)ccc1c2-c1ccc(N(C)C)cc1.
What is the InChIKey of (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The InChIKey is XOWWKSMFCFFZEU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-4-29(36)13-25(34)37-15-21-22(29)12-24-27-20(14-33(24)28(21)35)26(16-5-8-18(9-6-16)32(2)3)19-10-7-17(30)11-23(19)31-27/h5-12,36H,4,13-15H2,1-3H3/t29-/m1/s1.
What are the key properties of (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
(20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione has a molecular weight of 499.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 69476687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).