1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea

C20H21FN2O2 — CID 98853583

IUPAC1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@](O)(CNC(=O)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c1-20(25,13-6-8-14(21)9-7-13)11-22-19(24)23-18-16-10-12-4-2-3-5-15(12)17(16)18/h2-9,16-18,25H,10-11H2,1H3,(H2,22,23,24)/t16-,17+,18-,20+/m1/s1
InChIKeyTUTPWCKPRUJHBQ-RMJJICAUSA-N
MW340.40 g/mol
LogP2.67
Rot. Bonds4

About 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea

1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea (PubChem CID 98853583) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea
PubChem CID98853583
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@](O)(CNC(=O)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c1-20(25,13-6-8-14(21)9-7-13)11-22-19(24)23-18-16-10-12-4-2-3-5-15(12)17(16)18/h2-9,16-18,25H,10-11H2,1H3,(H2,22,23,24)/t16-,17+,18-,20+/m1/s1
InChIKeyTUTPWCKPRUJHBQ-RMJJICAUSA-N
XLogP2.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The IUPAC name of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea (CID 98853583) is 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea is C[C@](O)(CNC(=O)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The InChIKey is TUTPWCKPRUJHBQ-RMJJICAUSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-20(25,13-6-8-14(21)9-7-13)11-22-19(24)23-18-16-10-12-4-2-3-5-15(12)17(16)18/h2-9,16-18,25H,10-11H2,1H3,(H2,22,23,24)/t16-,17+,18-,20+/m1/s1.
What are the key properties of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea has a molecular weight of 340.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea is sourced from PubChem (CID 98853583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).