(13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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

C30H33FN8O4 — CID 131949154

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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)c2cnc3ccccc3n2)CCNC1=O
InChIInChI=1S/C30H33FN8O4/c1-19(2)15-25-29(41)32-10-12-38(30(42)26-17-33-23-5-3-4-6-24(23)34-26)11-9-21-18-39(37-36-21)13-14-43-27-8-7-20(31)16-22(27)28(40)35-25/h3-8,16-19,25H,9-15H2,1-2H3,(H,32,41)(H,35,40)/t25-/m1/s1
InChIKeyNONFTTLLSWPCCP-RUZDIDTESA-N
MW588.64 g/mol
LogP2.40
Rot. Bonds3

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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-(quinoxaline-2-carbonyl)-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 131949154) has the molecular formula C30H33FN8O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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-(quinoxaline-2-carbonyl)-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 CID131949154
Molecular FormulaC30H33FN8O4
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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)c2cnc3ccccc3n2)CCNC1=O
InChIInChI=1S/C30H33FN8O4/c1-19(2)15-25-29(41)32-10-12-38(30(42)26-17-33-23-5-3-4-6-24(23)34-26)11-9-21-18-39(37-36-21)13-14-43-27-8-7-20(31)16-22(27)28(40)35-25/h3-8,16-19,25H,9-15H2,1-2H3,(H,32,41)(H,35,40)/t25-/m1/s1
InChIKeyNONFTTLLSWPCCP-RUZDIDTESA-N
XLogP2.40
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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

(13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-2-carbonyl)-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 131896737
(13R)-18-(1-ethyl-2-oxopyridine-4-carbonyl)-8-fluoro-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 131947557
(13R)-18-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-8-fluoro-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 131947850
(13R)-18-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-8-fluoro-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 131938500
(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,3-oxazole-4-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
CID 131934397
(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
CID 131939628
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131914702
(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154821953
5-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131949584
(21R,24R)-7-chloro-24-methyl-21-(2-methylpropyl)-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
CID 131920496
(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
CID 131915922

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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-(quinoxaline-2-carbonyl)-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 131949154) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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-(quinoxaline-2-carbonyl)-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-(quinoxaline-2-carbonyl)-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)c2cnc3ccccc3n2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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 NONFTTLLSWPCCP-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33FN8O4/c1-19(2)15-25-29(41)32-10-12-38(30(42)26-17-33-23-5-3-4-6-24(23)34-26)11-9-21-18-39(37-36-21)13-14-43-27-8-7-20(31)16-22(27)28(40)35-25/h3-8,16-19,25H,9-15H2,1-2H3,(H,32,41)(H,35,40)/t25-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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-(quinoxaline-2-carbonyl)-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 588.64 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-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 131949154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).