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

C24H34FN3O3 — CID 91919908

IUPAC1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C24H34FN3O3/c1-17(2)26-23(30)28(20-6-7-20)21-8-13-31-24(16-21)9-11-27(12-10-24)22(29)15-18-4-3-5-19(25)14-18/h3-5,14,17,20-21H,6-13,15-16H2,1-2H3,(H,26,30)
InChIKeyRFTOBDSIWQVXGY-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.49
Rot. Bonds5

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

1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea (PubChem CID 91919908) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
PubChem CID91919908
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Name1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C24H34FN3O3/c1-17(2)26-23(30)28(20-6-7-20)21-8-13-31-24(16-21)9-11-27(12-10-24)22(29)15-18-4-3-5-19(25)14-18/h3-5,14,17,20-21H,6-13,15-16H2,1-2H3,(H,26,30)
InChIKeyRFTOBDSIWQVXGY-UHFFFAOYSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Fluorophenyl)-1-{1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 110203850
1-{4-[Benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-YL}-2-(4-fluorophenyl)ethan-1-one
CID 91908293
N-cyclopentyl-4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919148
3-Cyclopentyl-1-{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-propanone
CID 91919171
2-Cyclopentyl-1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)ethan-1-one
CID 91919177
9-Cyclohexanecarbonyl-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919179
2-Cyclohexyl-1-{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone
CID 91919184
1-[1-(4-Fluorobenzoyl)piperidin-4-YL]-1-(oxan-4-YL)-3-propylurea
CID 91906198
1-[1-(3-Fluorobenzoyl)piperidin-4-YL]-1-(oxan-4-YL)-3-propylurea
CID 91906200
4-[Benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91908259
1-{4-[Benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-YL}-2-(3-fluorophenyl)ethan-1-one
CID 91908278
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-butanone
CID 91908297

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea (CID 91919908) is 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1.
What is the InChIKey of 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
The InChIKey is RFTOBDSIWQVXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-17(2)26-23(30)28(20-6-7-20)21-8-13-31-24(16-21)9-11-27(12-10-24)22(29)15-18-4-3-5-19(25)14-18/h3-5,14,17,20-21H,6-13,15-16H2,1-2H3,(H,26,30).
What are the key properties of 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea has a molecular weight of 431.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[9-[2-(3-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 91919908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).