2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

C18H19ClFN3O2 — CID 71736970

IUPAC2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(CCCF)C3(CCCC3)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C18H19ClFN3O2/c1-12-14(6-5-13(11-21)15(12)19)23-16(24)18(7-2-3-8-18)22(17(23)25)10-4-9-20/h5-6H,2-4,7-10H2,1H3
InChIKeyRMBXASPJRAYMPA-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.96
Rot. Bonds4

About 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (PubChem CID 71736970) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
PubChem CID71736970
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(CCCF)C3(CCCC3)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C18H19ClFN3O2/c1-12-14(6-5-13(11-21)15(12)19)23-16(24)18(7-2-3-8-18)22(17(23)25)10-4-9-20/h5-6H,2-4,7-10H2,1H3
InChIKeyRMBXASPJRAYMPA-UHFFFAOYSA-N
XLogP3.96
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (CID 71736970) is 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)N(CCCF)C3(CCCC3)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The InChIKey is RMBXASPJRAYMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-12-14(6-5-13(11-21)15(12)19)23-16(24)18(7-2-3-8-18)22(17(23)25)10-4-9-20/h5-6H,2-4,7-10H2,1H3.
What are the key properties of 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile has a molecular weight of 363.82 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 71736970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).