(4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one

C24H30FN3O2 — CID 155988632

IUPAC(4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(Cc3ncccc3F)C2)C1
InChIInChI=1S/C24H30FN3O2/c1-2-30-20-14-24(23(29)28(16-20)15-19-8-4-3-5-9-19)11-7-13-27(18-24)17-22-21(25)10-6-12-26-22/h3-6,8-10,12,20H,2,7,11,13-18H2,1H3/t20-,24-/m0/s1
InChIKeyQLNFVLNNYVAIAO-RDPSFJRHSA-N
MW411.52 g/mol
LogP3.64
Rot. Bonds6

About (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one

(4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155988632) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155988632
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name(4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(Cc3ncccc3F)C2)C1
InChIInChI=1S/C24H30FN3O2/c1-2-30-20-14-24(23(29)28(16-20)15-19-8-4-3-5-9-19)11-7-13-27(18-24)17-22-21(25)10-6-12-26-22/h3-6,8-10,12,20H,2,7,11,13-18H2,1H3/t20-,24-/m0/s1
InChIKeyQLNFVLNNYVAIAO-RDPSFJRHSA-N
XLogP3.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
CID 155989234
(4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 155989214
(3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 155988631
(5S,6S)-9-[(3-fluoro-2-pyridinyl)methyl]-6-phenylmethoxy-1-oxa-9-azaspiro[4.5]decane
CID 110159382
3-[1-[(3-fluoro-2-pyridinyl)methyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide
CID 132776743
2-[(2-ethoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45216412
2-(2-methoxyethyl)-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131656169
(5R)-2,9-bis(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371955
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155829354
(5S)-2-(2-methoxyethyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97489875
(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol
CID 110145963
9-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131657343

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one (CID 155988632) is (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one is CCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(Cc3ncccc3F)C2)C1.
What is the InChIKey of (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is QLNFVLNNYVAIAO-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-2-30-20-14-24(23(29)28(16-20)15-19-8-4-3-5-9-19)11-7-13-27(18-24)17-22-21(25)10-6-12-26-22/h3-6,8-10,12,20H,2,7,11,13-18H2,1H3/t20-,24-/m0/s1.
What are the key properties of (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
(4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 411.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155988632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).