2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

C17H21FN4O2 — CID 98776907

IUPAC2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESO=C([C@@H]1CN(c2ncc(F)cn2)CC12CCOCC2)N1CC=CC1
InChIInChI=1S/C17H21FN4O2/c18-13-9-19-16(20-10-13)22-11-14(15(23)21-5-1-2-6-21)17(12-22)3-7-24-8-4-17/h1-2,9-10,14H,3-8,11-12H2/t14-/m0/s1
InChIKeyFZOXCOPWEYXDOA-AWEZNQCLSA-N
MW332.38 g/mol
LogP1.25
Rot. Bonds2

About 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (PubChem CID 98776907) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
PubChem CID98776907
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESO=C([C@@H]1CN(c2ncc(F)cn2)CC12CCOCC2)N1CC=CC1
InChIInChI=1S/C17H21FN4O2/c18-13-9-19-16(20-10-13)22-11-14(15(23)21-5-1-2-6-21)17(12-22)3-7-24-8-4-17/h1-2,9-10,14H,3-8,11-12H2/t14-/m0/s1
InChIKeyFZOXCOPWEYXDOA-AWEZNQCLSA-N
XLogP1.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 97364622
2-(Cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449801
[2-(5-Methylpyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 118739019
[2-(5-Fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 118739029
2,5-Dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 118742783
2,5-Dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742782
2-(Cyclopropylmethyl)-8-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 133137216
(5S)-9-(5-fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 57970791
(5R)-9-(5-fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 58653392
9-(5-Fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 67505667
[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
CID 97362648
[(3aR,7R,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
CID 97364683

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (CID 98776907) is 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is O=C([C@@H]1CN(c2ncc(F)cn2)CC12CCOCC2)N1CC=CC1.
What is the InChIKey of 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The InChIKey is FZOXCOPWEYXDOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-13-9-19-16(20-10-13)22-11-14(15(23)21-5-1-2-6-21)17(12-22)3-7-24-8-4-17/h1-2,9-10,14H,3-8,11-12H2/t14-/m0/s1.
What are the key properties of 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone has a molecular weight of 332.38 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydropyrrol-1-yl-[(4S)-2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 98776907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).