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

C29H44FN7O3 — CID 165146997

IUPACN-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-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(CCNCCO)C(C)C)C2)C(C)C
InChIInChI=1S/C29H44FN7O3/c1-6-37(21(4)5)28(39)23-15-22(30)7-8-25(23)40-27-26(32-19-33-34-27)35-13-10-29(16-35)17-36(18-29)24(20(2)3)9-11-31-12-14-38/h7-8,15,19-21,24,31,38H,6,9-14,16-18H2,1-5H3
InChIKeyKOPRWTCEFXHJEY-UHFFFAOYSA-N
MW557.72 g/mol
LogP3.18
Rot. Bonds13

About N-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-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-hydroxyethylamino)-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 165146997) has the molecular formula C29H44FN7O3 and a molecular weight of 557.72 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-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-hydroxyethylamino)-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
PubChem CID165146997
Molecular FormulaC29H44FN7O3
Molecular Weight557.72 g/mol
Exact Mass557.35
IUPAC NameN-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-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(CCNCCO)C(C)C)C2)C(C)C
InChIInChI=1S/C29H44FN7O3/c1-6-37(21(4)5)28(39)23-15-22(30)7-8-25(23)40-27-26(32-19-33-34-27)35-13-10-29(16-35)17-36(18-29)24(20(2)3)9-11-31-12-14-38/h7-8,15,19-21,24,31,38H,6,9-14,16-18H2,1-5H3
InChIKeyKOPRWTCEFXHJEY-UHFFFAOYSA-N
XLogP3.18
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[1-(2-hydroxyethylamino)-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-hydroxyethylamino)-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 165146997) is N-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-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-hydroxyethylamino)-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-hydroxyethylamino)-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(CCNCCO)C(C)C)C2)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-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 KOPRWTCEFXHJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN7O3/c1-6-37(21(4)5)28(39)23-15-22(30)7-8-25(23)40-27-26(32-19-33-34-27)35-13-10-29(16-35)17-36(18-29)24(20(2)3)9-11-31-12-14-38/h7-8,15,19-21,24,31,38H,6,9-14,16-18H2,1-5H3.
What are the key properties of N-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-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-hydroxyethylamino)-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 557.72 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 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-hydroxyethylamino)-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 165146997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).