3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile

C17H18FN3O3 — CID 95713207

IUPAC3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile
SMILESCN1C[C@@]2(CCCN(C(=O)c3cc(F)cc(C#N)c3)CC2)OC1=O
InChIInChI=1S/C17H18FN3O3/c1-20-11-17(24-16(20)23)3-2-5-21(6-4-17)15(22)13-7-12(10-19)8-14(18)9-13/h7-9H,2-6,11H2,1H3/t17-/m0/s1
InChIKeyQJLNATMVMHOGSK-KRWDZBQOSA-N
MW331.35 g/mol
LogP2.14
Rot. Bonds1

About 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile

3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile (PubChem CID 95713207) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile
PubChem CID95713207
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile
SMILESCN1C[C@@]2(CCCN(C(=O)c3cc(F)cc(C#N)c3)CC2)OC1=O
InChIInChI=1S/C17H18FN3O3/c1-20-11-17(24-16(20)23)3-2-5-21(6-4-17)15(22)13-7-12(10-19)8-14(18)9-13/h7-9H,2-6,11H2,1H3/t17-/m0/s1
InChIKeyQJLNATMVMHOGSK-KRWDZBQOSA-N
XLogP2.14
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295
3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-5-fluorobenzonitrile
CID 135118466
(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724435
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171912914
(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95723493
8-[3-(3-fluorooxetan-3-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166328338
(5R)-3-methyl-9-(4-pyrrolidin-1-ylbenzoyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99976442
(5S)-3-methyl-2-oxo-N-phenyl-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 95713099
3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile
CID 138382352
acetic acid;3-methyl-9-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171707070
(5R)-3-methyl-9-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95722297

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile (CID 95713207) is 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile is CN1C[C@@]2(CCCN(C(=O)c3cc(F)cc(C#N)c3)CC2)OC1=O.
What is the InChIKey of 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile?
The InChIKey is QJLNATMVMHOGSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-20-11-17(24-16(20)23)3-2-5-21(6-4-17)15(22)13-7-12(10-19)8-14(18)9-13/h7-9H,2-6,11H2,1H3/t17-/m0/s1.
What are the key properties of 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile?
3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile has a molecular weight of 331.35 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile is sourced from PubChem (CID 95713207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).