1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea

C23H32FN3O3 — CID 91909264

IUPAC1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C23H32FN3O3/c1-2-25-22(29)27(19-6-7-19)20-8-13-30-23(16-20)9-11-26(12-10-23)21(28)15-17-4-3-5-18(24)14-17/h3-5,14,19-20H,2,6-13,15-16H2,1H3,(H,25,29)
InChIKeyIDJBYHYBYULWPT-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.10
Rot. Bonds5

About 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea

1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (PubChem CID 91909264) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
PubChem CID91909264
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C23H32FN3O3/c1-2-25-22(29)27(19-6-7-19)20-8-13-30-23(16-20)9-11-26(12-10-23)21(28)15-17-4-3-5-18(24)14-17/h3-5,14,19-20H,2,6-13,15-16H2,1H3,(H,25,29)
InChIKeyIDJBYHYBYULWPT-UHFFFAOYSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (CID 91909264) is 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is CCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The InChIKey is IDJBYHYBYULWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-2-25-22(29)27(19-6-7-19)20-8-13-30-23(16-20)9-11-26(12-10-23)21(28)15-17-4-3-5-18(24)14-17/h3-5,14,19-20H,2,6-13,15-16H2,1H3,(H,25,29).
What are the key properties of 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea has a molecular weight of 417.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 91909264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).