N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

C21H31FN2O4 — CID 169411248

IUPACN-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cc(OC)ccc3F)CC2)[C@@H]1O
InChIInChI=1S/C21H31FN2O4/c1-4-18(25)23-20(2)9-12-28-21(19(20)26)7-10-24(11-8-21)14-15-13-16(27-3)5-6-17(15)22/h5-6,13,19,26H,4,7-12,14H2,1-3H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyRDKNHCOWZFCKBV-UXHICEINSA-N
MW394.49 g/mol
LogP2.23
Rot. Bonds5

About N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (PubChem CID 169411248) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
PubChem CID169411248
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC NameN-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cc(OC)ccc3F)CC2)[C@@H]1O
InChIInChI=1S/C21H31FN2O4/c1-4-18(25)23-20(2)9-12-28-21(19(20)26)7-10-24(11-8-21)14-15-13-16(27-3)5-6-17(15)22/h5-6,13,19,26H,4,7-12,14H2,1-3H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyRDKNHCOWZFCKBV-UXHICEINSA-N
XLogP2.23
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide
CID 137344989
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)-9-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344254
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
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-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 69442872
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615
1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 56914097
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The IUPAC name of 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) is N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.
What is the SMILES notation for N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The canonical SMILES for N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is CCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cc(OC)ccc3F)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The InChIKey is RDKNHCOWZFCKBV-UXHICEINSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-4-18(25)23-20(2)9-12-28-21(19(20)26)7-10-24(11-8-21)14-15-13-16(27-3)5-6-17(15)22/h5-6,13,19,26H,4,7-12,14H2,1-3H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide has a molecular weight of 394.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is sourced from PubChem (CID 169411248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).