1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

C18H25FN4O4 — CID 45360576

IUPAC1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCN1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C18H25FN4O4/c1-22-6-8-23(9-7-22)15-16(24)14(13-10-26-17(15)27-13)21-18(25)20-12-4-2-11(19)3-5-12/h2-5,13-17,24H,6-10H2,1H3,(H2,20,21,25)/t13-,14-,15-,16+,17-/m1/s1
InChIKeyIJWSHARVXVDGLL-OVYGPGRDSA-N
MW380.42 g/mol
LogP0.05
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 45360576) has the molecular formula C18H25FN4O4 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID45360576
Molecular FormulaC18H25FN4O4
Molecular Weight380.42 g/mol
Exact Mass380.19
IUPAC Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCN1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C18H25FN4O4/c1-22-6-8-23(9-7-22)15-16(24)14(13-10-26-17(15)27-13)21-18(25)20-12-4-2-11(19)3-5-12/h2-5,13-17,24H,6-10H2,1H3,(H2,20,21,25)/t13-,14-,15-,16+,17-/m1/s1
InChIKeyIJWSHARVXVDGLL-OVYGPGRDSA-N
XLogP0.05
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 45360576) is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is CN1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H]2O)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is IJWSHARVXVDGLL-OVYGPGRDSA-N. The full InChI is InChI=1S/C18H25FN4O4/c1-22-6-8-23(9-7-22)15-16(24)14(13-10-26-17(15)27-13)21-18(25)20-12-4-2-11(19)3-5-12/h2-5,13-17,24H,6-10H2,1H3,(H2,20,21,25)/t13-,14-,15-,16+,17-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 380.42 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 45360576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).