(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

C27H32FN7O4 — CID 131896737

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccccn2)CCNC1=O
InChIInChI=1S/C27H32FN7O4/c1-18(2)15-23-26(37)30-10-12-34(27(38)22-5-3-4-9-29-22)11-8-20-17-35(33-32-20)13-14-39-24-7-6-19(28)16-21(24)25(36)31-23/h3-7,9,16-18,23H,8,10-15H2,1-2H3,(H,30,37)(H,31,36)/t23-/m1/s1
InChIKeyLSCFABORUOAOKW-HSZRJFAPSA-N
MW537.60 g/mol
LogP1.85
Rot. Bonds3

About (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

(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 (PubChem CID 131896737) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131896737
Molecular FormulaC27H32FN7O4
Molecular Weight537.60 g/mol
Exact Mass537.25
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccccn2)CCNC1=O
InChIInChI=1S/C27H32FN7O4/c1-18(2)15-23-26(37)30-10-12-34(27(38)22-5-3-4-9-29-22)11-8-20-17-35(33-32-20)13-14-39-24-7-6-19(28)16-21(24)25(36)31-23/h3-7,9,16-18,23H,8,10-15H2,1-2H3,(H,30,37)(H,31,36)/t23-/m1/s1
InChIKeyLSCFABORUOAOKW-HSZRJFAPSA-N
XLogP1.85
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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-1,2-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
(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
(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
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
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-(3-methylsulfanylpropanoyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131906225
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279
(16S,19R)-16-benzyl-19-propan-2-yl-11-(pyrimidine-5-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131928036

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccccn2)CCNC1=O.
What is the InChIKey of (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?
The InChIKey is LSCFABORUOAOKW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-18(2)15-23-26(37)30-10-12-34(27(38)22-5-3-4-9-29-22)11-8-20-17-35(33-32-20)13-14-39-24-7-6-19(28)16-21(24)25(36)31-23/h3-7,9,16-18,23H,8,10-15H2,1-2H3,(H,30,37)(H,31,36)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.60 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131896737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).