2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide

C28H31FN4O3 — CID 71270749

IUPAC2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide
SMILESCCN1CC2(CCN(C(C(N)=O)c3ccc(-c4ccc5cc(C)cnc5c4)cc3F)CC2)OCC1=O
InChIInChI=1S/C28H31FN4O3/c1-3-32-17-28(36-16-25(32)34)8-10-33(11-9-28)26(27(30)35)22-7-6-19(13-23(22)29)20-4-5-21-12-18(2)15-31-24(21)14-20/h4-7,12-15,26H,3,8-11,16-17H2,1-2H3,(H2,30,35)
InChIKeyMSQOUBRPWRGJQJ-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.59
Rot. Bonds5

About 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide

2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide (PubChem CID 71270749) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide
PubChem CID71270749
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide
SMILESCCN1CC2(CCN(C(C(N)=O)c3ccc(-c4ccc5cc(C)cnc5c4)cc3F)CC2)OCC1=O
InChIInChI=1S/C28H31FN4O3/c1-3-32-17-28(36-16-25(32)34)8-10-33(11-9-28)26(27(30)35)22-7-6-19(13-23(22)29)20-4-5-21-12-18(2)15-31-24(21)14-20/h4-7,12-15,26H,3,8-11,16-17H2,1-2H3,(H2,30,35)
InChIKeyMSQOUBRPWRGJQJ-UHFFFAOYSA-N
XLogP3.59
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide?
The IUPAC name of 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide (CID 71270749) is 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide is CCN1CC2(CCN(C(C(N)=O)c3ccc(-c4ccc5cc(C)cnc5c4)cc3F)CC2)OCC1=O.
What is the InChIKey of 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide?
The InChIKey is MSQOUBRPWRGJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-3-32-17-28(36-16-25(32)34)8-10-33(11-9-28)26(27(30)35)22-7-6-19(13-23(22)29)20-4-5-21-12-18(2)15-31-24(21)14-20/h4-7,12-15,26H,3,8-11,16-17H2,1-2H3,(H2,30,35).
What are the key properties of 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide?
2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide has a molecular weight of 490.58 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-[2-fluoro-4-(3-methylquinolin-7-yl)phenyl]acetamide is sourced from PubChem (CID 71270749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).