N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide

C18H20F2N2O3 — CID 166408503

IUPACN-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCC(F)(F)C3(CCOC3)C2)c1
InChIInChI=1S/C18H20F2N2O3/c1-2-15(23)21-14-5-3-4-13(10-14)16(24)22-8-6-18(19,20)17(11-22)7-9-25-12-17/h2-5,10H,1,6-9,11-12H2,(H,21,23)
InChIKeyVJAOSZPSQDAORU-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.70
Rot. Bonds3

About N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide

N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide (PubChem CID 166408503) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
PubChem CID166408503
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC NameN-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCC(F)(F)C3(CCOC3)C2)c1
InChIInChI=1S/C18H20F2N2O3/c1-2-15(23)21-14-5-3-4-13(10-14)16(24)22-8-6-18(19,20)17(11-22)7-9-25-12-17/h2-5,10H,1,6-9,11-12H2,(H,21,23)
InChIKeyVJAOSZPSQDAORU-UHFFFAOYSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410813
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
N-[(4-morpholin-4-yloxan-4-yl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166407354
N-[3-(2-oxospiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-carbonyl)phenyl]prop-2-enamide
CID 166410535
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
(E)-4-[3-(morpholine-4-carbonyl)anilino]-4-oxobut-2-enoic acid
CID 17205425
N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide
CID 166410722
(3-aminophenyl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone;hydrochloride
CID 119813649
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259644

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide (CID 166408503) is N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCC(F)(F)C3(CCOC3)C2)c1.
What is the InChIKey of N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide?
The InChIKey is VJAOSZPSQDAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-2-15(23)21-14-5-3-4-13(10-14)16(24)22-8-6-18(19,20)17(11-22)7-9-25-12-17/h2-5,10H,1,6-9,11-12H2,(H,21,23).
What are the key properties of N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide?
N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide has a molecular weight of 350.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166408503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).