(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H30FN3O2 — CID 97153896

IUPAC(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(OC)cc1F)CCN2C
InChIInChI=1S/C21H30FN3O2/c1-4-10-25-11-9-21(8-7-20(25)26)16-24(13-12-23(21)2)15-17-5-6-18(27-3)14-19(17)22/h4-6,14H,1,7-13,15-16H2,2-3H3/t21-/m0/s1
InChIKeyOWAFMIZIAUAUQA-NRFANRHFSA-N
MW375.49 g/mol
LogP2.52
Rot. Bonds5

About (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97153896) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97153896
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(OC)cc1F)CCN2C
InChIInChI=1S/C21H30FN3O2/c1-4-10-25-11-9-21(8-7-20(25)26)16-24(13-12-23(21)2)15-17-5-6-18(27-3)14-19(17)22/h4-6,14H,1,7-13,15-16H2,2-3H3/t21-/m0/s1
InChIKeyOWAFMIZIAUAUQA-NRFANRHFSA-N
XLogP2.52
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789067
1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70718122
(6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97130092
(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97116135
4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759071
(6R)-4-[(5-ethyl-2-pyridinyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98809259
(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132773
(6R)-1-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789048
(6R)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 100905563
(6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788959
(6S)-N-(4-fluorophenyl)-1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97112919

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97153896) is (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(OC)cc1F)CCN2C.
What is the InChIKey of (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is OWAFMIZIAUAUQA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-4-10-25-11-9-21(8-7-20(25)26)16-24(13-12-23(21)2)15-17-5-6-18(27-3)14-19(17)22/h4-6,14H,1,7-13,15-16H2,2-3H3/t21-/m0/s1.
What are the key properties of (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 375.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97153896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).