(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide

C21H26FN5O4 — CID 45279327

IUPAC(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide
SMILESCC[C@@H]1C[C@@H]2C(O)C(O)COc3cccc(c3)Nc3ncc(F)c(n3)N[C@H]2[C@H]1C(N)=O
InChIInChI=1S/C21H26FN5O4/c1-2-10-6-13-17(16(10)19(23)30)26-20-14(22)8-24-21(27-20)25-11-4-3-5-12(7-11)31-9-15(28)18(13)29/h3-5,7-8,10,13,15-18,28-29H,2,6,9H2,1H3,(H2,23,30)(H2,24,25,26,27)/t10-,13+,15?,16+,17-,18?/m1/s1
InChIKeyZTDHGUTZHIZVHZ-QPCQXQAWSA-N
MW431.47 g/mol
LogP1.40
Rot. Bonds2

About (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide

(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide (PubChem CID 45279327) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide.

Molecular Properties

Compound Name(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide
PubChem CID45279327
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide
SMILESCC[C@@H]1C[C@@H]2C(O)C(O)COc3cccc(c3)Nc3ncc(F)c(n3)N[C@H]2[C@H]1C(N)=O
InChIInChI=1S/C21H26FN5O4/c1-2-10-6-13-17(16(10)19(23)30)26-20-14(22)8-24-21(27-20)25-11-4-3-5-12(7-11)31-9-15(28)18(13)29/h3-5,7-8,10,13,15-18,28-29H,2,6,9H2,1H3,(H2,23,30)(H2,24,25,26,27)/t10-,13+,15?,16+,17-,18?/m1/s1
InChIKeyZTDHGUTZHIZVHZ-QPCQXQAWSA-N
XLogP1.40
TPSA142.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide with MolForge

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Related Compounds

(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide
CID 45279408
(3S,4S,6S,8R,26S)-23-fluoro-13-oxa-9-thia-2,19,21,24-tetrazapentacyclo[18.3.1.13,6.114,18.04,8]hexacosa-1(24),14,16,18(25),20,22-hexaene-26-carboxamide
CID 90359480
(3R,4R,6S,8R,24S)-21-fluoro-2,17,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaene-24-carboxamide
CID 58531847
(3R,4R,6S,25S)-22-fluoro-11-oxo-2,10,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13(24),14,16,19,21-hexaene-25-carboxamide
CID 45279599
(3R,4R,6R,8R,24S)-21-fluoro-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaene-24-carboxamide
CID 90359513
(3R,4S,6S,8R,24S)-13,21-difluoro-10-oxo-9-oxa-2,17,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
CID 90359497
1-(23-fluoro-11-methylidene-12,12-dioxo-12λ6-thia-2,19,21,24-tetrazapentacyclo[18.3.1.13,6.114,18.04,8]hexacosa-1(24),14(25),15,17,20,22-hexaen-26-yl)ethanone
CID 90933161
1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol
CID 59020329
6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)
CID 87195890
21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
CID 91150501
6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol
CID 77136705
1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea
CID 71033862

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide?
The IUPAC name of (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide (CID 45279327) is (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide.
What is the SMILES notation for (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide?
The canonical SMILES for (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide is CC[C@@H]1C[C@@H]2C(O)C(O)COc3cccc(c3)Nc3ncc(F)c(n3)N[C@H]2[C@H]1C(N)=O.
What is the InChIKey of (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide?
The InChIKey is ZTDHGUTZHIZVHZ-QPCQXQAWSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-2-10-6-13-17(16(10)19(23)30)26-20-14(22)8-24-21(27-20)25-11-4-3-5-12(7-11)31-9-15(28)18(13)29/h3-5,7-8,10,13,15-18,28-29H,2,6,9H2,1H3,(H2,23,30)(H2,24,25,26,27)/t10-,13+,15?,16+,17-,18?/m1/s1.
What are the key properties of (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide?
(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 1.40, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide is sourced from PubChem (CID 45279327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).