(4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one

C20H20FN5O3 — CID 176540248

IUPAC(4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one
SMILESO=C1NCCCOc2ccc(F)cc2[C@@H]2C[C@@H](O)CN2C2=NC3C1=C=NN3C=C2
InChIInChI=1S/C20H20FN5O3/c21-12-2-3-17-14(8-12)16-9-13(27)11-25(16)18-4-6-26-19(24-18)15(10-23-26)20(28)22-5-1-7-29-17/h2-4,6,8,13,16,19,27H,1,5,7,9,11H2,(H,22,28)/t13-,16+,19?/m1/s1
InChIKeyPMUPNSCJTZBOLR-MSJIKYQXSA-N
MW397.41 g/mol
LogP0.91
Rot. Bonds

About (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one

(4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one (PubChem CID 176540248) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one.

Molecular Properties

Compound Name(4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one
PubChem CID176540248
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name(4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one
SMILESO=C1NCCCOc2ccc(F)cc2[C@@H]2C[C@@H](O)CN2C2=NC3C1=C=NN3C=C2
InChIInChI=1S/C20H20FN5O3/c21-12-2-3-17-14(8-12)16-9-13(27)11-25(16)18-4-6-26-19(24-18)15(10-23-26)20(28)22-5-1-7-29-17/h2-4,6,8,13,16,19,27H,1,5,7,9,11H2,(H,22,28)/t13-,16+,19?/m1/s1
InChIKeyPMUPNSCJTZBOLR-MSJIKYQXSA-N
XLogP0.91
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one with MolForge

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Related Compounds

(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 162139720
(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid
CID 146212744
(6S)-9-fluoro-19-methyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 158257148
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 100647104
2-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128964357
6-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridazine-3-carboxamide
CID 128975469
1-[5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]ethanone
CID 130433803
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
CID 129067909
(3R)-6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene
CID 146212495
6-fluoro-3-methyl-10-oxa-2,14,16,18,22-pentazatetracyclo[13.6.2.04,9.019,23]tricosa-1(22),4(9),5,7,15,17,19(23),20-octaene
CID 146212496
(3S,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447288

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one?
The IUPAC name of (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one (CID 176540248) is (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one.
What is the SMILES notation for (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one?
The canonical SMILES for (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one is O=C1NCCCOc2ccc(F)cc2[C@@H]2C[C@@H](O)CN2C2=NC3C1=C=NN3C=C2.
What is the InChIKey of (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one?
The InChIKey is PMUPNSCJTZBOLR-MSJIKYQXSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-12-2-3-17-14(8-12)16-9-13(27)11-25(16)18-4-6-26-19(24-18)15(10-23-26)20(28)22-5-1-7-29-17/h2-4,6,8,13,16,19,27H,1,5,7,9,11H2,(H,22,28)/t13-,16+,19?/m1/s1.
What are the key properties of (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one?
(4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one has a molecular weight of 397.41 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-9-fluoro-4-hydroxy-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19,20,23-heptaen-18-one is sourced from PubChem (CID 176540248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).