4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H21FN4O2 — CID 97471424

IUPAC4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ncc(F)cn3)CC2)CN1CC1CC1
InChIInChI=1S/C16H21FN4O2/c17-13-7-18-15(19-8-13)20-5-3-16(4-6-20)11-21(9-12-1-2-12)14(22)10-23-16/h7-8,12H,1-6,9-11H2
InChIKeyXNHOBZZTBRANEV-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.22
Rot. Bonds3

About 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471424) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471424
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ncc(F)cn3)CC2)CN1CC1CC1
InChIInChI=1S/C16H21FN4O2/c17-13-7-18-15(19-8-13)20-5-3-16(4-6-20)11-21(9-12-1-2-12)14(22)10-23-16/h7-8,12H,1-6,9-11H2
InChIKeyXNHOBZZTBRANEV-UHFFFAOYSA-N
XLogP1.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471424) is 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(c3ncc(F)cn3)CC2)CN1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XNHOBZZTBRANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c17-13-7-18-15(19-8-13)20-5-3-16(4-6-20)11-21(9-12-1-2-12)14(22)10-23-16/h7-8,12H,1-6,9-11H2.
What are the key properties of 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 320.37 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).