(5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C22H32FN3O3 — CID 126439610

IUPAC(5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCN(CC)CC(=O)N1CC[C@@]2(CCCN(Cc3cc(OC)ccc3F)C2=O)C1
InChIInChI=1S/C22H32FN3O3/c1-4-24(5-2)15-20(27)26-12-10-22(16-26)9-6-11-25(21(22)28)14-17-13-18(29-3)7-8-19(17)23/h7-8,13H,4-6,9-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyJWCIDICIMWSXBG-QFIPXVFZSA-N
MW405.51 g/mol
LogP2.52
Rot. Bonds7

About (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 126439610) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID126439610
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name(5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCN(CC)CC(=O)N1CC[C@@]2(CCCN(Cc3cc(OC)ccc3F)C2=O)C1
InChIInChI=1S/C22H32FN3O3/c1-4-24(5-2)15-20(27)26-12-10-22(16-26)9-6-11-25(21(22)28)14-17-13-18(29-3)7-8-19(17)23/h7-8,13H,4-6,9-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyJWCIDICIMWSXBG-QFIPXVFZSA-N
XLogP2.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 126439610) is (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is CCN(CC)CC(=O)N1CC[C@@]2(CCCN(Cc3cc(OC)ccc3F)C2=O)C1.
What is the InChIKey of (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is JWCIDICIMWSXBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-4-24(5-2)15-20(27)26-12-10-22(16-26)9-6-11-25(21(22)28)14-17-13-18(29-3)7-8-19(17)23/h7-8,13H,4-6,9-12,14-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 405.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 126439610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).