8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C34H32ClFN4O3 — CID 46896854

IUPAC8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCC2(CC1)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C34H32ClFN4O3/c35-28-3-1-2-25-22-40(32(42)31(25)28)27-9-6-24-10-15-37(29(24)20-27)16-11-30(41)38-17-12-34(13-18-38)14-19-39(33(34)43)21-23-4-7-26(36)8-5-23/h1-10,15,20H,11-14,16-19,21-22H2
InChIKeyCROCEKGZGFAVBE-UHFFFAOYSA-N
MW599.11 g/mol
LogP6.03
Rot. Bonds6

About 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46896854) has the molecular formula C34H32ClFN4O3 and a molecular weight of 599.11 g/mol. Its IUPAC name is 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46896854
Molecular FormulaC34H32ClFN4O3
Molecular Weight599.11 g/mol
Exact Mass598.21
IUPAC Name8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCC2(CC1)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C34H32ClFN4O3/c35-28-3-1-2-25-22-40(32(42)31(25)28)27-9-6-24-10-15-37(29(24)20-27)16-11-30(41)38-17-12-34(13-18-38)14-19-39(33(34)43)21-23-4-7-26(36)8-5-23/h1-10,15,20H,11-14,16-19,21-22H2
InChIKeyCROCEKGZGFAVBE-UHFFFAOYSA-N
XLogP6.03
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46896854) is 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCC2(CC1)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is CROCEKGZGFAVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN4O3/c35-28-3-1-2-25-22-40(32(42)31(25)28)27-9-6-24-10-15-37(29(24)20-27)16-11-30(41)38-17-12-34(13-18-38)14-19-39(33(34)43)21-23-4-7-26(36)8-5-23/h1-10,15,20H,11-14,16-19,21-22H2.
What are the key properties of 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 599.11 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]propanoyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46896854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).