[4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

C26H31FN4O2 — CID 70906328

IUPAC[4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESCCC1CN(c2ncccn2)CC2(CCN(C(=O)c3ccc(C4=CCCC4)c(F)c3)CC2)O1
InChIInChI=1S/C26H31FN4O2/c1-2-21-17-31(25-28-12-5-13-29-25)18-26(33-21)10-14-30(15-11-26)24(32)20-8-9-22(23(27)16-20)19-6-3-4-7-19/h5-6,8-9,12-13,16,21H,2-4,7,10-11,14-15,17-18H2,1H3
InChIKeyTYIUQRGXAOMKCO-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.47
Rot. Bonds4

About [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

[4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 70906328) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
PubChem CID70906328
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name[4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESCCC1CN(c2ncccn2)CC2(CCN(C(=O)c3ccc(C4=CCCC4)c(F)c3)CC2)O1
InChIInChI=1S/C26H31FN4O2/c1-2-21-17-31(25-28-12-5-13-29-25)18-26(33-21)10-14-30(15-11-26)24(32)20-8-9-22(23(27)16-20)19-6-3-4-7-19/h5-6,8-9,12-13,16,21H,2-4,7,10-11,14-15,17-18H2,1H3
InChIKeyTYIUQRGXAOMKCO-UHFFFAOYSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (CID 70906328) is [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is CCC1CN(c2ncccn2)CC2(CCN(C(=O)c3ccc(C4=CCCC4)c(F)c3)CC2)O1.
What is the InChIKey of [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is TYIUQRGXAOMKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-2-21-17-31(25-28-12-5-13-29-25)18-26(33-21)10-14-30(15-11-26)24(32)20-8-9-22(23(27)16-20)19-6-3-4-7-19/h5-6,8-9,12-13,16,21H,2-4,7,10-11,14-15,17-18H2,1H3.
What are the key properties of [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
[4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 450.56 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopenten-1-yl)-3-fluorophenyl]-(2-ethyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 70906328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).