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

C19H25FN4O5 — CID 28960312

IUPAC1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C19H25FN4O5/c1-11(25)23-6-8-24(9-7-23)16-17(26)15(14-10-28-18(16)29-14)22-19(27)21-13-4-2-12(20)3-5-13/h2-5,14-18,26H,6-10H2,1H3,(H2,21,22,27)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyGHCXWMQVYRRTJI-HSFUPAIVSA-N
MW408.43 g/mol
LogP-0.04
Rot. Bonds3

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

1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 28960312) has the molecular formula C19H25FN4O5 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
PubChem CID28960312
Molecular FormulaC19H25FN4O5
Molecular Weight408.43 g/mol
Exact Mass408.18
IUPAC Name1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C19H25FN4O5/c1-11(25)23-6-8-24(9-7-23)16-17(26)15(14-10-28-18(16)29-14)22-19(27)21-13-4-2-12(20)3-5-13/h2-5,14-18,26H,6-10H2,1H3,(H2,21,22,27)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyGHCXWMQVYRRTJI-HSFUPAIVSA-N
XLogP-0.04
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (CID 28960312) is 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is CC(=O)N1CCN([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-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is GHCXWMQVYRRTJI-HSFUPAIVSA-N. The full InChI is InChI=1S/C19H25FN4O5/c1-11(25)23-6-8-24(9-7-23)16-17(26)15(14-10-28-18(16)29-14)22-19(27)21-13-4-2-12(20)3-5-13/h2-5,14-18,26H,6-10H2,1H3,(H2,21,22,27)/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 408.43 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 28960312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).