(13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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 131896703

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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)c2cccnc2)CCNC1=O
InChIInChI=1S/C27H32FN7O4/c1-18(2)14-23-26(37)30-9-11-34(27(38)19-4-3-8-29-16-19)10-7-21-17-35(33-32-21)12-13-39-24-6-5-20(28)15-22(24)25(36)31-23/h3-6,8,15-18,23H,7,9-14H2,1-2H3,(H,30,37)(H,31,36)/t23-/m1/s1
InChIKeyWVEQKLVBFDDPDF-HSZRJFAPSA-N
MW537.60 g/mol
LogP1.85
Rot. Bonds3

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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-3-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 131896703) 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-3-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-3-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 CID131896703
Molecular FormulaC27H32FN7O4
Molecular Weight537.60 g/mol
Exact Mass537.25
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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)c2cccnc2)CCNC1=O
InChIInChI=1S/C27H32FN7O4/c1-18(2)14-23-26(37)30-9-11-34(27(38)19-4-3-8-29-16-19)10-7-21-17-35(33-32-21)12-13-39-24-6-5-20(28)15-22(24)25(36)31-23/h3-6,8,15-18,23H,7,9-14H2,1-2H3,(H,30,37)(H,31,36)/t23-/m1/s1
InChIKeyWVEQKLVBFDDPDF-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-3-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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Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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-3-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 131896703) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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-3-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-3-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)c2cccnc2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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 WVEQKLVBFDDPDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-18(2)14-23-26(37)30-9-11-34(27(38)19-4-3-8-29-16-19)10-7-21-17-35(33-32-21)12-13-39-24-6-5-20(28)15-22(24)25(36)31-23/h3-6,8,15-18,23H,7,9-14H2,1-2H3,(H,30,37)(H,31,36)/t23-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-3-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-3-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-3-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 131896703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).