N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C19H26ClFN2O3 — CID 166618840

IUPACN-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cccc(Cl)c3F)CC2)[C@@H]1O
InChIInChI=1S/C19H26ClFN2O3/c1-13(24)22-18(2)8-11-26-19(17(18)25)6-9-23(10-7-19)12-14-4-3-5-15(20)16(14)21/h3-5,17,25H,6-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyAAGJXVLYASZVCR-MSOLQXFVSA-N
MW384.88 g/mol
LogP2.49
Rot. Bonds3

About N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 166618840) has the molecular formula C19H26ClFN2O3 and a molecular weight of 384.88 g/mol. Its IUPAC name is N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID166618840
Molecular FormulaC19H26ClFN2O3
Molecular Weight384.88 g/mol
Exact Mass384.16
IUPAC NameN-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cccc(Cl)c3F)CC2)[C@@H]1O
InChIInChI=1S/C19H26ClFN2O3/c1-13(24)22-18(2)8-11-26-19(17(18)25)6-9-23(10-7-19)12-14-4-3-5-15(20)16(14)21/h3-5,17,25H,6-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyAAGJXVLYASZVCR-MSOLQXFVSA-N
XLogP2.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166622521
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
N-[(4R,5S)-9-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344254
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344145
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 169411248
(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70788381
N-[(4R,5S)-5-hydroxy-4-methyl-9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137336138
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-prop-2-enoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 137343814
N-[(4S,5R)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192
9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid
CID 171321595

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 166618840) is N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cccc(Cl)c3F)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is AAGJXVLYASZVCR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26ClFN2O3/c1-13(24)22-18(2)8-11-26-19(17(18)25)6-9-23(10-7-19)12-14-4-3-5-15(20)16(14)21/h3-5,17,25H,6-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1.
What are the key properties of N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 384.88 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 166618840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).