(4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one

C27H28FN3O2 — CID 157306453

IUPAC(4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(CCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C27H28FN3O2/c28-22-9-7-19(8-10-22)23-18-30-26(33)27(23)11-14-31(15-12-27)13-3-6-25(32)21-16-20-4-1-2-5-24(20)29-17-21/h1-2,4-5,7-10,16-17,23H,3,6,11-15,18H2,(H,30,33)/t23-/m0/s1
InChIKeyMNUREGJTHMSQJM-QHCPKHFHSA-N
MW445.54 g/mol
LogP4.33
Rot. Bonds6

About (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one

(4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 157306453) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID157306453
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name(4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(CCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C27H28FN3O2/c28-22-9-7-19(8-10-22)23-18-30-26(33)27(23)11-14-31(15-12-27)13-3-6-25(32)21-16-20-4-1-2-5-24(20)29-17-21/h1-2,4-5,7-10,16-17,23H,3,6,11-15,18H2,(H,30,33)/t23-/m0/s1
InChIKeyMNUREGJTHMSQJM-QHCPKHFHSA-N
XLogP4.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4-fluorophenyl)-8-[(2R)-4-(1H-indol-2-yl)-2-methyl-4-oxobutyl]-2,8-diazaspiro[4.5]decan-1-one;4-(4-fluorophenyl)-8-[(2R)-4-(1H-indol-2-yl)-2-methyl-4-oxobutyl]-2,8-diazaspiro[4.5]decan-1-one;(4R)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one;4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159562075
N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 159122224
N-[2-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide
CID 50902788
N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 50902618
4-phenyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 155872026
1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]butan-1-one
CID 54014448
N-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]quinoline-3-carboxamide
CID 53470218
N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
CID 46939323
8-(6-methylpyridine-3-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 131662428
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-(3-chlorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one;1-(3-chlorophenyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one;1-(3,4-difluorophenyl)-8-[4-(4-methylphenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one;1-(3,4-difluorophenyl)-8-(4-naphthalen-2-yl-4-oxobutyl)-1,3,8-triazaspiro[4.5]decan-4-one;1-(3,4-difluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 160533661
N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46939675

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one (CID 157306453) is (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one is O=C(CCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1cnc2ccccc2c1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is MNUREGJTHMSQJM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-22-9-7-19(8-10-22)23-18-30-26(33)27(23)11-14-31(15-12-27)13-3-6-25(32)21-16-20-4-1-2-5-24(20)29-17-21/h1-2,4-5,7-10,16-17,23H,3,6,11-15,18H2,(H,30,33)/t23-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?
(4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 445.54 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-8-(4-oxo-4-quinolin-3-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 157306453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).