(13R)-18-(3-cyclobutylpropanoyl)-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

C28H39FN6O4 — CID 131907553

IUPAC(13R)-18-(3-cyclobutylpropanoyl)-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)CCC2CCC2)CCNC1=O
InChIInChI=1S/C28H39FN6O4/c1-19(2)16-24-28(38)30-11-13-34(26(36)9-6-20-4-3-5-20)12-10-22-18-35(33-32-22)14-15-39-25-8-7-21(29)17-23(25)27(37)31-24/h7-8,17-20,24H,3-6,9-16H2,1-2H3,(H,30,38)(H,31,37)/t24-/m1/s1
InChIKeyRKJRFMHCVWBLKU-XMMPIXPASA-N
MW542.66 g/mol
LogP2.72
Rot. Bonds5

About (13R)-18-(3-cyclobutylpropanoyl)-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

(13R)-18-(3-cyclobutylpropanoyl)-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 (PubChem CID 131907553) has the molecular formula C28H39FN6O4 and a molecular weight of 542.66 g/mol. Its IUPAC name is (13R)-18-(3-cyclobutylpropanoyl)-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.

Molecular Properties

Compound Name(13R)-18-(3-cyclobutylpropanoyl)-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
PubChem CID131907553
Molecular FormulaC28H39FN6O4
Molecular Weight542.66 g/mol
Exact Mass542.30
IUPAC Name(13R)-18-(3-cyclobutylpropanoyl)-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)CCC2CCC2)CCNC1=O
InChIInChI=1S/C28H39FN6O4/c1-19(2)16-24-28(38)30-11-13-34(26(36)9-6-20-4-3-5-20)12-10-22-18-35(33-32-22)14-15-39-25-8-7-21(29)17-23(25)27(37)31-24/h7-8,17-20,24H,3-6,9-16H2,1-2H3,(H,30,38)(H,31,37)/t24-/m1/s1
InChIKeyRKJRFMHCVWBLKU-XMMPIXPASA-N
XLogP2.72
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13R)-18-(3-cyclobutylpropanoyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-18-(3-cyclobutylpropanoyl)-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?
The IUPAC name of (13R)-18-(3-cyclobutylpropanoyl)-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 131907553) is (13R)-18-(3-cyclobutylpropanoyl)-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.
What is the SMILES notation for (13R)-18-(3-cyclobutylpropanoyl)-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?
The canonical SMILES for (13R)-18-(3-cyclobutylpropanoyl)-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 is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)CCC2CCC2)CCNC1=O.
What is the InChIKey of (13R)-18-(3-cyclobutylpropanoyl)-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?
The InChIKey is RKJRFMHCVWBLKU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H39FN6O4/c1-19(2)16-24-28(38)30-11-13-34(26(36)9-6-20-4-3-5-20)12-10-22-18-35(33-32-22)14-15-39-25-8-7-21(29)17-23(25)27(37)31-24/h7-8,17-20,24H,3-6,9-16H2,1-2H3,(H,30,38)(H,31,37)/t24-/m1/s1.
What are the key properties of (13R)-18-(3-cyclobutylpropanoyl)-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?
(13R)-18-(3-cyclobutylpropanoyl)-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 has a molecular weight of 542.66 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-(3-cyclobutylpropanoyl)-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 is sourced from PubChem (CID 131907553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).