8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

C28H41FN4O — CID 46235314

IUPAC8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(CC5CC5)CC4)C3=O)c(F)c2)CC1
InChIInChI=1S/C28H41FN4O/c1-21-3-2-13-32(21)23-8-14-31(15-9-23)24-6-7-26(25(29)19-24)33-18-12-28(27(33)34)10-16-30(17-11-28)20-22-4-5-22/h6-7,19,21-23H,2-5,8-18,20H2,1H3/t21-/m0/s1
InChIKeyQQBVWFYKJQXXBM-NRFANRHFSA-N
MW468.66 g/mol
LogP4.51
Rot. Bonds5

About 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235314) has the molecular formula C28H41FN4O and a molecular weight of 468.66 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46235314
Molecular FormulaC28H41FN4O
Molecular Weight468.66 g/mol
Exact Mass468.33
IUPAC Name8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(CC5CC5)CC4)C3=O)c(F)c2)CC1
InChIInChI=1S/C28H41FN4O/c1-21-3-2-13-32(21)23-8-14-31(15-9-23)24-6-7-26(25(29)19-24)33-18-12-28(27(33)34)10-16-30(17-11-28)20-22-4-5-22/h6-7,19,21-23H,2-5,8-18,20H2,1H3/t21-/m0/s1
InChIKeyQQBVWFYKJQXXBM-NRFANRHFSA-N
XLogP4.51
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46235314) is 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(CC5CC5)CC4)C3=O)c(F)c2)CC1.
What is the InChIKey of 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is QQBVWFYKJQXXBM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H41FN4O/c1-21-3-2-13-32(21)23-8-14-31(15-9-23)24-6-7-26(25(29)19-24)33-18-12-28(27(33)34)10-16-30(17-11-28)20-22-4-5-22/h6-7,19,21-23H,2-5,8-18,20H2,1H3/t21-/m0/s1.
What are the key properties of 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 468.66 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).