(13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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

C28H39FN8O4 — CID 131916784

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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)Cc1nc(CN2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)no1
InChIInChI=1S/C28H39FN8O4/c1-18(2)13-23-28(39)30-8-10-36(17-25-32-26(41-34-25)14-19(3)4)9-7-21-16-37(35-33-21)11-12-40-24-6-5-20(29)15-22(24)27(38)31-23/h5-6,15-16,18-19,23H,7-14,17H2,1-4H3,(H,30,39)(H,31,38)/t23-/m1/s1
InChIKeyWUQIPITYQLFCHF-HSZRJFAPSA-N
MW570.67 g/mol
LogP2.40
Rot. Bonds6

About (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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 131916784) has the molecular formula C28H39FN8O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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 CID131916784
Molecular FormulaC28H39FN8O4
Molecular Weight570.67 g/mol
Exact Mass570.31
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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)Cc1nc(CN2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)no1
InChIInChI=1S/C28H39FN8O4/c1-18(2)13-23-28(39)30-8-10-36(17-25-32-26(41-34-25)14-19(3)4)9-7-21-16-37(35-33-21)11-12-40-24-6-5-20(29)15-22(24)27(38)31-23/h5-6,15-16,18-19,23H,7-14,17H2,1-4H3,(H,30,39)(H,31,38)/t23-/m1/s1
InChIKeyWUQIPITYQLFCHF-HSZRJFAPSA-N
XLogP2.40
TPSA140.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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

2-{5-[2-({1-[(3,4-Difluorophenyl)methyl]pyrrolidin-3-YL}oxy)phenyl]-1,2,4-oxadiazol-3-YL}pyrazine
CID 124042856
1-(2-methoxybenzoyl)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892082
1-(2-ethoxybenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892048
5-{1-[1-(2-methoxybenzoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-phenyl-1,2,4-oxadiazole
CID 91892207
(2-Ethylpyrazol-3-yl)-[3-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenoxy]azetidin-1-yl]methanone
CID 124041926
3-[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]-5-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53169961
5-(2-Ethoxyphenyl)-3-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-YL}-1,2,4-oxadiazole
CID 53170039
2-{5-[2-(Pyrrolidin-3-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyrazine
CID 86820469
1-(2-Methoxybenzoyl)-4-{4-[3-(propan-2-YL)-1,2,4-oxadiazol-5-YL]-1H-1,2,3-triazol-1-YL}piperidine
CID 91891889
1-(2-methoxybenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892055
1-(2-methoxybenzoyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892123
N-Ethyl-3-{2-[3-(pyrazin-2-YL)-1,2,4-oxadiazol-5-YL]phenoxy}pyrrolidine-1-carboxamide
CID 91909408

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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 131916784) is (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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)Cc1nc(CN2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)no1.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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 WUQIPITYQLFCHF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39FN8O4/c1-18(2)13-23-28(39)30-8-10-36(17-25-32-26(41-34-25)14-19(3)4)9-7-21-16-37(35-33-21)11-12-40-24-6-5-20(29)15-22(24)27(38)31-23/h5-6,15-16,18-19,23H,7-14,17H2,1-4H3,(H,30,39)(H,31,38)/t23-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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 570.67 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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 131916784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).