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

C23H32FN3O4 — CID 91909261

IUPAC1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)COc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H32FN3O4/c1-2-25-22(29)27(18-5-6-18)19-9-14-31-23(15-19)10-12-26(13-11-23)21(28)16-30-20-7-3-17(24)4-8-20/h3-4,7-8,18-19H,2,5-6,9-16H2,1H3,(H,25,29)
InChIKeyOOZKSZOZTXDVOK-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.94
Rot. Bonds6

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

1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (PubChem CID 91909261) has the molecular formula C23H32FN3O4 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
PubChem CID91909261
Molecular FormulaC23H32FN3O4
Molecular Weight433.52 g/mol
Exact Mass433.24
IUPAC Name1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)COc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H32FN3O4/c1-2-25-22(29)27(18-5-6-18)19-9-14-31-23(15-19)10-12-26(13-11-23)21(28)16-30-20-7-3-17(24)4-8-20/h3-4,7-8,18-19H,2,5-6,9-16H2,1H3,(H,25,29)
InChIKeyOOZKSZOZTXDVOK-UHFFFAOYSA-N
XLogP2.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
CID 91909292
2-(2,5-difluorophenoxy)-1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131696926
N-cyclopropyl-N-ethyl-2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 78877418
N-cyclopropyl-N-[9-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919825
4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919188
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
1-[(8R)-8-(2-ethoxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenoxy)ethanone
CID 124869912
N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919180
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
methyl N-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]carbamate
CID 110822979
4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919186
1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
CID 91919164

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (CID 91909261) is 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is CCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)COc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The InChIKey is OOZKSZOZTXDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4/c1-2-25-22(29)27(18-5-6-18)19-9-14-31-23(15-19)10-12-26(13-11-23)21(28)16-30-20-7-3-17(24)4-8-20/h3-4,7-8,18-19H,2,5-6,9-16H2,1H3,(H,25,29).
What are the key properties of 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea has a molecular weight of 433.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 91909261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).