(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one

C20H21F2N3O — CID 155873808

IUPAC(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@]12CCN(c1cccnc1)C2=O
InChIInChI=1S/C20H21F2N3O/c1-14-11-24(12-15-4-5-17(21)18(22)9-15)13-20(14)6-8-25(19(20)26)16-3-2-7-23-10-16/h2-5,7,9-10,14H,6,8,11-13H2,1H3/t14-,20-/m1/s1
InChIKeyMDGZJKVFGQNBPP-JLTOFOAXSA-N
MW357.40 g/mol
LogP3.23
Rot. Bonds3

About (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 155873808) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID155873808
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@]12CCN(c1cccnc1)C2=O
InChIInChI=1S/C20H21F2N3O/c1-14-11-24(12-15-4-5-17(21)18(22)9-15)13-20(14)6-8-25(19(20)26)16-3-2-7-23-10-16/h2-5,7,9-10,14H,6,8,11-13H2,1H3/t14-,20-/m1/s1
InChIKeyMDGZJKVFGQNBPP-JLTOFOAXSA-N
XLogP3.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 155877737
(5R,9R)-9-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471750
7-[(4-ethylphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[3.5]nonan-3-one
CID 97472972
7-[(3-fluorophenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[3.5]nonan-3-one
CID 97472971
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 131689971
(5R,9R)-9-methyl-7-(oxolane-3-carbonyl)-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155865558
(5S,9S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471799
9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 118741017
(5S)-7-[(6-methyl-2-pyridinyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451451
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681607
(3aS,6aR)-2-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124802300

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one (CID 155873808) is (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one is C[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@]12CCN(c1cccnc1)C2=O.
What is the InChIKey of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is MDGZJKVFGQNBPP-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H21F2N3O/c1-14-11-24(12-15-4-5-17(21)18(22)9-15)13-20(14)6-8-25(19(20)26)16-3-2-7-23-10-16/h2-5,7,9-10,14H,6,8,11-13H2,1H3/t14-,20-/m1/s1.
What are the key properties of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 357.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 155873808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).