N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide

C31H48FN7O3 — CID 165147040

IUPACN-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCN(C)CCOC)C(C)C)C2)C(C)C
InChIInChI=1S/C31H48FN7O3/c1-8-39(23(4)5)30(40)25-17-24(32)9-10-27(25)42-29-28(33-21-34-35-29)37-14-12-31(18-37)19-38(20-31)26(22(2)3)11-13-36(6)15-16-41-7/h9-10,17,21-23,26H,8,11-16,18-20H2,1-7H3
InChIKeyKULFKOSGOPOVKV-UHFFFAOYSA-N
MW585.77 g/mol
LogP4.18
Rot. Bonds14

About N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (PubChem CID 165147040) has the molecular formula C31H48FN7O3 and a molecular weight of 585.77 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
PubChem CID165147040
Molecular FormulaC31H48FN7O3
Molecular Weight585.77 g/mol
Exact Mass585.38
IUPAC NameN-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCN(C)CCOC)C(C)C)C2)C(C)C
InChIInChI=1S/C31H48FN7O3/c1-8-39(23(4)5)30(40)25-17-24(32)9-10-27(25)42-29-28(33-21-34-35-29)37-14-12-31(18-37)19-38(20-31)26(22(2)3)11-13-36(6)15-16-41-7/h9-10,17,21-23,26H,8,11-16,18-20H2,1-7H3
InChIKeyKULFKOSGOPOVKV-UHFFFAOYSA-N
XLogP4.18
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
The IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 165147040) is N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
The canonical SMILES for N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCN(C)CCOC)C(C)C)C2)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
The InChIKey is KULFKOSGOPOVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FN7O3/c1-8-39(23(4)5)30(40)25-17-24(32)9-10-27(25)42-29-28(33-21-34-35-29)37-14-12-31(18-37)19-38(20-31)26(22(2)3)11-13-36(6)15-16-41-7/h9-10,17,21-23,26H,8,11-16,18-20H2,1-7H3.
What are the key properties of N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide has a molecular weight of 585.77 g/mol, XLogP of 4.18, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 165147040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).