(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C24H27FN2O3 — CID 98405136

IUPAC(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESC[C@@H]1CCC[C@@]2(C1)OC[C@H](C(=O)NCc1ccccc1)N2C(=O)c1ccccc1F
InChIInChI=1S/C24H27FN2O3/c1-17-8-7-13-24(14-17)27(23(29)19-11-5-6-12-20(19)25)21(16-30-24)22(28)26-15-18-9-3-2-4-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3,(H,26,28)/t17-,21-,24+/m1/s1
InChIKeyKSNCCMNXFUQGEN-JKHABCDFSA-N
MW410.49 g/mol
LogP3.89
Rot. Bonds4

About (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 98405136) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID98405136
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESC[C@@H]1CCC[C@@]2(C1)OC[C@H](C(=O)NCc1ccccc1)N2C(=O)c1ccccc1F
InChIInChI=1S/C24H27FN2O3/c1-17-8-7-13-24(14-17)27(23(29)19-11-5-6-12-20(19)25)21(16-30-24)22(28)26-15-18-9-3-2-4-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3,(H,26,28)/t17-,21-,24+/m1/s1
InChIKeyKSNCCMNXFUQGEN-JKHABCDFSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R,7R)-4-(2-fluorobenzoyl)-7-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 129423276
7-methyl-4-(2-phenylacetyl)-N-(pyridin-3-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42820736
(3R)-4-(2-fluorobenzoyl)-N-(3-methoxypropyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93019292
4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820917
(3R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 98640129
(3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93136672
4-(2-fluorobenzoyl)-8-methyl-N,N-dipropyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110816
(3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 97478096
N-benzyl-8-(cyclobutanecarbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820775
(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144858
4-(cyclopentanecarbonyl)-N-[(3-fluorophenyl)methyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42882209
1-[4-(2-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxamide
CID 46110821

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 98405136) is (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is C[C@@H]1CCC[C@@]2(C1)OC[C@H](C(=O)NCc1ccccc1)N2C(=O)c1ccccc1F.
What is the InChIKey of (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is KSNCCMNXFUQGEN-JKHABCDFSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-17-8-7-13-24(14-17)27(23(29)19-11-5-6-12-20(19)25)21(16-30-24)22(28)26-15-18-9-3-2-4-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3,(H,26,28)/t17-,21-,24+/m1/s1.
What are the key properties of (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 98405136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).