(4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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

C20H20FN5O4 — CID 155773601

IUPAC(4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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
SMILESO=C1NC[C@@H](O)CCc2ccc(F)cc2[C@@H]2C[C@H](O)ON2c2ccn3ncc1c3n2
InChIInChI=1S/C20H20FN5O4/c21-12-3-1-11-2-4-13(27)9-22-20(29)15-10-23-25-6-5-17(24-19(15)25)26-16(14(11)7-12)8-18(28)30-26/h1,3,5-7,10,13,16,18,27-28H,2,4,8-9H2,(H,22,29)/t13-,16-,18+/m0/s1
InChIKeyUGEVNXNEPLWIBN-QANKJYHBSA-N
MW413.41 g/mol
LogP1.11
Rot. Bonds

About (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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

(4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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 (PubChem CID 155773601) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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.

Molecular Properties

Compound Name(4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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
PubChem CID155773601
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name(4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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
SMILESO=C1NC[C@@H](O)CCc2ccc(F)cc2[C@@H]2C[C@H](O)ON2c2ccn3ncc1c3n2
InChIInChI=1S/C20H20FN5O4/c21-12-3-1-11-2-4-13(27)9-22-20(29)15-10-23-25-6-5-17(24-19(15)25)26-16(14(11)7-12)8-18(28)30-26/h1,3,5-7,10,13,16,18,27-28H,2,4,8-9H2,(H,22,29)/t13-,16-,18+/m0/s1
InChIKeyUGEVNXNEPLWIBN-QANKJYHBSA-N
XLogP1.11
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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 with MolForge

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Related Compounds

(6R,15S)-9-fluoro-15-hydroxy-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
CID 54670255
(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-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 155449385
6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137284239
6-fluoro-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
CID 136953047
(6R,14R)-9-fluoro-15-methylidene-16-oxa-2,19,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 167251916
(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553862
(4R,6S,7S,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 155379699
9-fluoro-12-methyl-2,11,14,18,19,22-hexazapentacyclo[14.5.2.17,11.02,6.019,23]tetracosa-1(22),7,9,16(23),17,20-hexaene-15,24-dione
CID 142589468
(3R,11R)-6-fluoro-3-methyl-11-propanoyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 152993989
(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
CID 145224624
(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137157933

Frequently Asked Questions

What is the IUPAC name of (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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?
The IUPAC name of (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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 (CID 155773601) is (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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.
What is the SMILES notation for (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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?
The canonical SMILES for (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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 is O=C1NC[C@@H](O)CCc2ccc(F)cc2[C@@H]2C[C@H](O)ON2c2ccn3ncc1c3n2.
What is the InChIKey of (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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?
The InChIKey is UGEVNXNEPLWIBN-QANKJYHBSA-N. The full InChI is InChI=1S/C20H20FN5O4/c21-12-3-1-11-2-4-13(27)9-22-20(29)15-10-23-25-6-5-17(24-19(15)25)26-16(14(11)7-12)8-18(28)30-26/h1,3,5-7,10,13,16,18,27-28H,2,4,8-9H2,(H,22,29)/t13-,16-,18+/m0/s1.
What are the key properties of (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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?
(4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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 has a molecular weight of 413.41 g/mol, XLogP of 1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,15S)-9-fluoro-4,15-dihydroxy-3-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 is sourced from PubChem (CID 155773601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).