(14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione

C25H29FN4O6 — CID 72710854

IUPAC(14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione
SMILESCC[C@H]1COCC2c3nc(c(O)c(=O)n31)C(=O)NCc1cc(C)c(F)cc1OCC/C=C\C(=O)N2C
InChIInChI=1S/C25H29FN4O6/c1-4-16-12-35-13-18-23-28-21(22(32)25(34)30(16)23)24(33)27-11-15-9-14(2)17(26)10-19(15)36-8-6-5-7-20(31)29(18)3/h5,7,9-10,16,18,32H,4,6,8,11-13H2,1-3H3,(H,27,33)/b7-5-/t16-,18?/m0/s1
InChIKeyPINNLEFSJGDLRF-FEHFUGRHSA-N
MW500.53 g/mol
LogP2.15
Rot. Bonds1

About (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione

(14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione (PubChem CID 72710854) has the molecular formula C25H29FN4O6 and a molecular weight of 500.53 g/mol. Its IUPAC name is (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione.

Molecular Properties

Compound Name(14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione
PubChem CID72710854
Molecular FormulaC25H29FN4O6
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name(14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione
SMILESCC[C@H]1COCC2c3nc(c(O)c(=O)n31)C(=O)NCc1cc(C)c(F)cc1OCC/C=C\C(=O)N2C
InChIInChI=1S/C25H29FN4O6/c1-4-16-12-35-13-18-23-28-21(22(32)25(34)30(16)23)24(33)27-11-15-9-14(2)17(26)10-19(15)36-8-6-5-7-20(31)29(18)3/h5,7,9-10,16,18,32H,4,6,8,11-13H2,1-3H3,(H,27,33)/b7-5-/t16-,18?/m0/s1
InChIKeyPINNLEFSJGDLRF-FEHFUGRHSA-N
XLogP2.15
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione with MolForge

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Related Compounds

5-hydroxy-N-[(3-methoxyphenyl)methyl]-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677527
(18S,22S)-22-ethyl-8-fluoro-25-hydroxy-17-methyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,26-pentaene-2,16,24-trione
CID 76332102
2-tert-butyl-N-[(2-ethoxyphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54735092
2-tert-butyl-N-[(2-ethoxyphenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide
CID 136036653
N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-2-(2-methoxyphenyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 156018691
N-[(4-fluoro-2-methoxy-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717395
N-[[4-fluoro-2-(2-morpholino-2-oxo-ethoxy)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717400
[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] N,N-dimethylcarbamate
CID 54717439
N-[[4-fluoro-2-[2-(methylamino)-2-oxo-ethoxy]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717440
N-[[2-[2-(dimethylamino)-2-oxo-ethoxy]-4-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717441
[5-Fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate
CID 54717442
3-hydroxy-N-[(2-methoxyphenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717558

Frequently Asked Questions

What is the IUPAC name of (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
The IUPAC name of (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione (CID 72710854) is (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione.
What is the SMILES notation for (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
The canonical SMILES for (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione is CC[C@H]1COCC2c3nc(c(O)c(=O)n31)C(=O)NCc1cc(C)c(F)cc1OCC/C=C\C(=O)N2C.
What is the InChIKey of (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
The InChIKey is PINNLEFSJGDLRF-FEHFUGRHSA-N. The full InChI is InChI=1S/C25H29FN4O6/c1-4-16-12-35-13-18-23-28-21(22(32)25(34)30(16)23)24(33)27-11-15-9-14(2)17(26)10-19(15)36-8-6-5-7-20(31)29(18)3/h5,7,9-10,16,18,32H,4,6,8,11-13H2,1-3H3,(H,27,33)/b7-5-/t16-,18?/m0/s1.
What are the key properties of (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
(14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione has a molecular weight of 500.53 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14E,22S)-22-ethyl-8-fluoro-25-hydroxy-7,17-dimethyl-11,20-dioxa-3,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione is sourced from PubChem (CID 72710854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).