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

C29H44FN7O2 — CID 156531425

IUPACN-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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@H](CCCNC)C(C)C)C2)C(C)C
InChIInChI=1S/C29H44FN7O2/c1-7-37(21(4)5)28(38)23-15-22(30)10-11-25(23)39-27-26(32-19-33-34-27)35-14-12-29(16-35)17-36(18-29)24(20(2)3)9-8-13-31-6/h10-11,15,19-21,24,31H,7-9,12-14,16-18H2,1-6H3/t24-/m1/s1
InChIKeyFNBOKVKCHUGFKA-XMMPIXPASA-N
MW541.72 g/mol
LogP4.21
Rot. Bonds12

About N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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-[(3R)-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (PubChem CID 156531425) has the molecular formula C29H44FN7O2 and a molecular weight of 541.72 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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-[(3R)-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
PubChem CID156531425
Molecular FormulaC29H44FN7O2
Molecular Weight541.72 g/mol
Exact Mass541.35
IUPAC NameN-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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@H](CCCNC)C(C)C)C2)C(C)C
InChIInChI=1S/C29H44FN7O2/c1-7-37(21(4)5)28(38)23-15-22(30)10-11-25(23)39-27-26(32-19-33-34-27)35-14-12-29(16-35)17-36(18-29)24(20(2)3)9-8-13-31-6/h10-11,15,19-21,24,31H,7-9,12-14,16-18H2,1-6H3/t24-/m1/s1
InChIKeyFNBOKVKCHUGFKA-XMMPIXPASA-N
XLogP4.21
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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-[(3R)-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 156531425) is N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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-[(3R)-2-methyl-6-(methylamino)hexan-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-[(3R)-2-methyl-6-(methylamino)hexan-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@H](CCCNC)C(C)C)C2)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
The InChIKey is FNBOKVKCHUGFKA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H44FN7O2/c1-7-37(21(4)5)28(38)23-15-22(30)10-11-25(23)39-27-26(32-19-33-34-27)35-14-12-29(16-35)17-36(18-29)24(20(2)3)9-8-13-31-6/h10-11,15,19-21,24,31H,7-9,12-14,16-18H2,1-6H3/t24-/m1/s1.
What are the key properties of N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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-[(3R)-2-methyl-6-(methylamino)hexan-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 541.72 g/mol, XLogP of 4.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-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 156531425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).