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

C24H22F2N2OS — CID 155877737

IUPAC(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccsc2)CC[C@]12CN(Cc1ccc(F)c(F)c1)C[C@H]2c1ccccc1
InChIInChI=1S/C24H22F2N2OS/c25-21-7-6-17(12-22(21)26)13-27-14-20(18-4-2-1-3-5-18)24(16-27)9-10-28(23(24)29)19-8-11-30-15-19/h1-8,11-12,15,20H,9-10,13-14,16H2/t20-,24+/m0/s1
InChIKeyVKNFKINIQJZTEJ-GBXCKJPGSA-N
MW424.52 g/mol
LogP5.05
Rot. Bonds4

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

(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 155877737) has the molecular formula C24H22F2N2OS and a molecular weight of 424.52 g/mol. Its IUPAC name is (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID155877737
Molecular FormulaC24H22F2N2OS
Molecular Weight424.52 g/mol
Exact Mass424.14
IUPAC Name(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccsc2)CC[C@]12CN(Cc1ccc(F)c(F)c1)C[C@H]2c1ccccc1
InChIInChI=1S/C24H22F2N2OS/c25-21-7-6-17(12-22(21)26)13-27-14-20(18-4-2-1-3-5-18)24(16-27)9-10-28(23(24)29)19-8-11-30-15-19/h1-8,11-12,15,20H,9-10,13-14,16H2/t20-,24+/m0/s1
InChIKeyVKNFKINIQJZTEJ-GBXCKJPGSA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 155873808
(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
(5R,9R)-2-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 124817310
(5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471899
8-benzoyl-2-thiophen-3-yl-2,8-diazaspiro[4.5]decan-1-one
CID 131688555
3-[(3,4-difluorophenyl)methyl]-2-thiophen-3-yl-1,3-thiazolidin-4-one
CID 3447605
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CID 97372532
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
(5S,9S)-2-ethyl-9-phenyl-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471900
(5S,9S)-9-methyl-7-(1-methyl-6-oxopyridine-2-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 131690193
N-[4-[(4R,5S)-2-[(3,4-difluorophenyl)methyl]-7-oxo-2,6-diazaspiro[4.5]decan-4-yl]phenyl]acetamide
CID 92550673
(5S,9S)-7-[(1-methylpyrazol-4-yl)methyl]-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155834091

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one (CID 155877737) is (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccsc2)CC[C@]12CN(Cc1ccc(F)c(F)c1)C[C@H]2c1ccccc1.
What is the InChIKey of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is VKNFKINIQJZTEJ-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H22F2N2OS/c25-21-7-6-17(12-22(21)26)13-27-14-20(18-4-2-1-3-5-18)24(16-27)9-10-28(23(24)29)19-8-11-30-15-19/h1-8,11-12,15,20H,9-10,13-14,16H2/t20-,24+/m0/s1.
What are the key properties of (5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 424.52 g/mol, XLogP of 5.05, 4 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-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 155877737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).