(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

C22H26FN5O2 — CID 58531882

IUPAC(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
SMILESNC(=O)[C@H]1[C@H]2C[C@H]3CCCC(O)c4cccc(c4)Nc4ncc(F)c(n4)N[C@@H]1[C@@H]3C2
InChIInChI=1S/C22H26FN5O2/c23-16-10-25-22-26-14-5-1-4-12(8-14)17(29)6-2-3-11-7-13-9-15(11)19(18(13)20(24)30)27-21(16)28-22/h1,4-5,8,10-11,13,15,17-19,29H,2-3,6-7,9H2,(H2,24,30)(H2,25,26,27,28)/t11-,13+,15-,17?,18+,19-/m1/s1
InChIKeyYHOZNICNTFLNJW-KXLXQXLVSA-N
MW411.48 g/mol
LogP3.11
Rot. Bonds1

About (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

(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 (PubChem CID 58531882) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58531882
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(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
SMILESNC(=O)[C@H]1[C@H]2C[C@H]3CCCC(O)c4cccc(c4)Nc4ncc(F)c(n4)N[C@@H]1[C@@H]3C2
InChIInChI=1S/C22H26FN5O2/c23-16-10-25-22-26-14-5-1-4-12(8-14)17(29)6-2-3-11-7-13-9-15(11)19(18(13)20(24)30)27-21(16)28-22/h1,4-5,8,10-11,13,15,17-19,29H,2-3,6-7,9H2,(H2,24,30)(H2,25,26,27,28)/t11-,13+,15-,17?,18+,19-/m1/s1
InChIKeyYHOZNICNTFLNJW-KXLXQXLVSA-N
XLogP3.11
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
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
(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
(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,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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H]1[C@H]2C[C@H]3CCCC(O)c4cccc(c4)Nc4ncc(F)c(n4)N[C@@H]1[C@@H]3C2.
What is the InChIKey of (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?
The InChIKey is YHOZNICNTFLNJW-KXLXQXLVSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-16-10-25-22-26-14-5-1-4-12(8-14)17(29)6-2-3-11-7-13-9-15(11)19(18(13)20(24)30)27-21(16)28-22/h1,4-5,8,10-11,13,15,17-19,29H,2-3,6-7,9H2,(H2,24,30)(H2,25,26,27,28)/t11-,13+,15-,17?,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.48 g/mol, XLogP of 3.11, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).