(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

C21H24FN5O2S — CID 90359480

IUPAC(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
SMILESNC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]1Nc1nc(ncc1F)Nc1cccc(c1)OCCCS[C@@H]3C2
InChIInChI=1S/C21H24FN5O2S/c22-15-10-24-21-25-12-3-1-4-13(9-12)29-5-2-6-30-16-8-11-7-14(16)18(17(11)19(23)28)26-20(15)27-21/h1,3-4,9-11,14,16-18H,2,5-8H2,(H2,23,28)(H2,24,25,26,27)/t11-,14+,16+,17-,18-/m0/s1
InChIKeyNTSVGXKJMCFSKE-DARGJBLHSA-N
MW429.52 g/mol
LogP3.17
Rot. Bonds1

About (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

(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 (PubChem CID 90359480) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90359480
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name(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
SMILESNC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]1Nc1nc(ncc1F)Nc1cccc(c1)OCCCS[C@@H]3C2
InChIInChI=1S/C21H24FN5O2S/c22-15-10-24-21-25-12-3-1-4-13(9-12)29-5-2-6-30-16-8-11-7-14(16)18(17(11)19(23)28)26-20(15)27-21/h1,3-4,9-11,14,16-18H,2,5-8H2,(H2,23,28)(H2,24,25,26,27)/t11-,14+,16+,17-,18-/m0/s1
InChIKeyNTSVGXKJMCFSKE-DARGJBLHSA-N
XLogP3.17
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3R,4R,6S,8R,25S)-22-fluoro-12-hydroxy-2,18,20,23-tetrazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13(24),14,16,19,21-hexaene-25-carboxamide
CID 58531882
(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide
CID 90359460
(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
(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
(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
(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
(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
(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide
CID 45278583
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
(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate
CID 59020325
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]1Nc1nc(ncc1F)Nc1cccc(c1)OCCCS[C@@H]3C2.
What is the InChIKey of (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?
The InChIKey is NTSVGXKJMCFSKE-DARGJBLHSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c22-15-10-24-21-25-12-3-1-4-13(9-12)29-5-2-6-30-16-8-11-7-14(16)18(17(11)19(23)28)26-20(15)27-21/h1,3-4,9-11,14,16-18H,2,5-8H2,(H2,23,28)(H2,24,25,26,27)/t11-,14+,16+,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.52 g/mol, XLogP of 3.17, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90359480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).