(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione

C30H38FN7O8 — CID 154813235

IUPAC(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N3CCN(C4CCOCC4)C[C@H]3C(=O)N3CC[C@@H](n4cc(-c5ccc(F)cc5)nn4)[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C30H38FN7O8/c31-17-3-1-16(2-4-17)19-14-38(34-33-19)20-5-8-37-23(20)28(42)32-13-22-24(39)25(40)26(41)27(46-22)30(44)36-10-9-35(15-21(36)29(37)43)18-6-11-45-12-7-18/h1-4,14,18,20-27,39-41H,5-13,15H2,(H,32,42)/t20-,21+,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyQVYHFVTWNNWNPC-WNAUFTLASA-N
MW643.67 g/mol
LogP-2.10
Rot. Bonds3

About (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione

(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione (PubChem CID 154813235) has the molecular formula C30H38FN7O8 and a molecular weight of 643.67 g/mol. Its IUPAC name is (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione.

Molecular Properties

Compound Name(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
PubChem CID154813235
Molecular FormulaC30H38FN7O8
Molecular Weight643.67 g/mol
Exact Mass643.28
IUPAC Name(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N3CCN(C4CCOCC4)C[C@H]3C(=O)N3CC[C@@H](n4cc(-c5ccc(F)cc5)nn4)[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C30H38FN7O8/c31-17-3-1-16(2-4-17)19-14-38(34-33-19)20-5-8-37-23(20)28(42)32-13-22-24(39)25(40)26(41)27(46-22)30(44)36-10-9-35(15-21(36)29(37)43)18-6-11-45-12-7-18/h1-4,14,18,20-27,39-41H,5-13,15H2,(H,32,42)/t20-,21+,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyQVYHFVTWNNWNPC-WNAUFTLASA-N
XLogP-2.10
TPSA182.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione with MolForge

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Related Compounds

(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
CID 146116411
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165155
(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165061
(1R,5S,21S,24R)-7-cyclohexyl-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165186
(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
CID 146116306
[(2R,4R,5S)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 53245381
1-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
CID 121150194
(1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165153
N-(4-fluorophenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150134
[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 156602455
[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]-(oxan-2-yl)methanone
CID 167976735
(1R,5R,12S)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813668

Frequently Asked Questions

What is the IUPAC name of (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
The IUPAC name of (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione (CID 154813235) is (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione.
What is the SMILES notation for (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
The canonical SMILES for (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione is O=C1NC[C@@H]2O[C@H](C(=O)N3CCN(C4CCOCC4)C[C@H]3C(=O)N3CC[C@@H](n4cc(-c5ccc(F)cc5)nn4)[C@@H]13)[C@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
The InChIKey is QVYHFVTWNNWNPC-WNAUFTLASA-N. The full InChI is InChI=1S/C30H38FN7O8/c31-17-3-1-16(2-4-17)19-14-38(34-33-19)20-5-8-37-23(20)28(42)32-13-22-24(39)25(40)26(41)27(46-22)30(44)36-10-9-35(15-21(36)29(37)43)18-6-11-45-12-7-18/h1-4,14,18,20-27,39-41H,5-13,15H2,(H,32,42)/t20-,21+,22+,23+,24+,25-,26-,27+/m1/s1.
What are the key properties of (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione has a molecular weight of 643.67 g/mol, XLogP of -2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione is sourced from PubChem (CID 154813235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).