(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

C30H37FN6O5S — CID 131894848

IUPAC(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc(SCCO)cc2)CCNC1=O
InChIInChI=1S/C30H37FN6O5S/c1-20(2)17-26-29(40)32-10-12-36(30(41)21-3-6-24(7-4-21)43-16-14-38)11-9-23-19-37(35-34-23)13-15-42-27-8-5-22(31)18-25(27)28(39)33-26/h3-8,18-20,26,38H,9-17H2,1-2H3,(H,32,40)(H,33,39)/t26-/m1/s1
InChIKeyMQQJOYXNYKQGBW-AREMUKBSSA-N
MW612.73 g/mol
LogP2.54
Rot. Bonds6

About (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (PubChem CID 131894848) has the molecular formula C30H37FN6O5S and a molecular weight of 612.73 g/mol. Its IUPAC name is (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

Molecular Properties

Compound Name(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
PubChem CID131894848
Molecular FormulaC30H37FN6O5S
Molecular Weight612.73 g/mol
Exact Mass612.25
IUPAC Name(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc(SCCO)cc2)CCNC1=O
InChIInChI=1S/C30H37FN6O5S/c1-20(2)17-26-29(40)32-10-12-36(30(41)21-3-6-24(7-4-21)43-16-14-38)11-9-23-19-37(35-34-23)13-15-42-27-8-5-22(31)18-25(27)28(39)33-26/h3-8,18-20,26,38H,9-17H2,1-2H3,(H,32,40)(H,33,39)/t26-/m1/s1
InChIKeyMQQJOYXNYKQGBW-AREMUKBSSA-N
XLogP2.54
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione with MolForge

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Related Compounds

(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
CID 56683921
N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide
CID 162624734
(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-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 122165170
(15R)-10-(3-cyclobutylpropanoyl)-19-fluoro-15-isobutyl-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131907553
(15R)-10-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-19-fluoro-15-isobutyl-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131925993
(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131929796
(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131931959
(15R)-10-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-19-fluoro-15-isobutyl-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131947557
2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide
CID 118597040
(12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione
CID 134353507
(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
CID 134353508
(12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
CID 134353561

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The IUPAC name of (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (CID 131894848) is (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.
What is the SMILES notation for (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The canonical SMILES for (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc(SCCO)cc2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The InChIKey is MQQJOYXNYKQGBW-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37FN6O5S/c1-20(2)17-26-29(40)32-10-12-36(30(41)21-3-6-24(7-4-21)43-16-14-38)11-9-23-19-37(35-34-23)13-15-42-27-8-5-22(31)18-25(27)28(39)33-26/h3-8,18-20,26,38H,9-17H2,1-2H3,(H,32,40)(H,33,39)/t26-/m1/s1.
What are the key properties of (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione has a molecular weight of 612.73 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is sourced from PubChem (CID 131894848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).