1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea

C20H29FN2O2 — CID 71889391

IUPAC1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea
SMILESCN(C(=O)NC(c1ccc(F)cc1)C1CCCO1)C1CCCCCC1
InChIInChI=1S/C20H29FN2O2/c1-23(17-7-4-2-3-5-8-17)20(24)22-19(18-9-6-14-25-18)15-10-12-16(21)13-11-15/h10-13,17-19H,2-9,14H2,1H3,(H,22,24)
InChIKeyVRYUQGGFWFTTOS-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.41
Rot. Bonds4

About 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea

1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea (PubChem CID 71889391) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea
PubChem CID71889391
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea
SMILESCN(C(=O)NC(c1ccc(F)cc1)C1CCCO1)C1CCCCCC1
InChIInChI=1S/C20H29FN2O2/c1-23(17-7-4-2-3-5-8-17)20(24)22-19(18-9-6-14-25-18)15-10-12-16(21)13-11-15/h10-13,17-19H,2-9,14H2,1H3,(H,22,24)
InChIKeyVRYUQGGFWFTTOS-UHFFFAOYSA-N
XLogP4.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea?
The IUPAC name of 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea (CID 71889391) is 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea?
The canonical SMILES for 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea is CN(C(=O)NC(c1ccc(F)cc1)C1CCCO1)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea?
The InChIKey is VRYUQGGFWFTTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-23(17-7-4-2-3-5-8-17)20(24)22-19(18-9-6-14-25-18)15-10-12-16(21)13-11-15/h10-13,17-19H,2-9,14H2,1H3,(H,22,24).
What are the key properties of 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea?
1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea has a molecular weight of 348.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea is sourced from PubChem (CID 71889391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).