(13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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

C29H36F2N6O4 — CID 131894306

IUPAC(13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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
SMILESCOc1c(F)cccc1CN1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1
InChIInChI=1S/C29H36F2N6O4/c1-19(2)15-25-29(39)32-10-12-36(17-20-5-4-6-24(31)27(20)40-3)11-9-22-18-37(35-34-22)13-14-41-26-8-7-21(30)16-23(26)28(38)33-25/h4-8,16,18-19,25H,9-15,17H2,1-3H3,(H,32,39)(H,33,38)/t25-/m1/s1
InChIKeyJUQCBCLVJLHEQE-RUZDIDTESA-N
MW570.64 g/mol
LogP2.96
Rot. Bonds5

About (13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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 131894306) has the molecular formula C29H36F2N6O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is (13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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 CID131894306
Molecular FormulaC29H36F2N6O4
Molecular Weight570.64 g/mol
Exact Mass570.28
IUPAC Name(13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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
SMILESCOc1c(F)cccc1CN1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1
InChIInChI=1S/C29H36F2N6O4/c1-19(2)15-25-29(39)32-10-12-36(17-20-5-4-6-24(31)27(20)40-3)11-9-22-18-37(35-34-22)13-14-41-26-8-7-21(30)16-23(26)28(38)33-25/h4-8,16,18-19,25H,9-15,17H2,1-3H3,(H,32,39)(H,33,38)/t25-/m1/s1
InChIKeyJUQCBCLVJLHEQE-RUZDIDTESA-N
XLogP2.96
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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 131894306) is (13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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 COc1c(F)cccc1CN1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1.
What is the InChIKey of (13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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 JUQCBCLVJLHEQE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36F2N6O4/c1-19(2)15-25-29(39)32-10-12-36(17-20-5-4-6-24(31)27(20)40-3)11-9-22-18-37(35-34-22)13-14-41-26-8-7-21(30)16-23(26)28(38)33-25/h4-8,16,18-19,25H,9-15,17H2,1-3H3,(H,32,39)(H,33,38)/t25-/m1/s1.
What are the key properties of (13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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 570.64 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-18-[(3-fluoro-2-methoxyphenyl)methyl]-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 131894306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).