(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

C24H31FN2O3 — CID 98640129

IUPAC(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
SMILESCC1CCC2(CC1)OC[C@H](C(=O)N[C@@H]1C[C@H]3CC[C@H]1C3)N2C(=O)c1ccccc1F
InChIInChI=1S/C24H31FN2O3/c1-15-8-10-24(11-9-15)27(23(29)18-4-2-3-5-19(18)25)21(14-30-24)22(28)26-20-13-16-6-7-17(20)12-16/h2-5,15-17,20-21H,6-14H2,1H3,(H,26,28)/t15?,16-,17-,20+,21+,24?/m0/s1
InChIKeyIGRAFARYYJBECJ-FEIPPCGCSA-N
MW414.52 g/mol
LogP3.88
Rot. Bonds3

About (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

(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 (PubChem CID 98640129) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98640129
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(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
SMILESCC1CCC2(CC1)OC[C@H](C(=O)N[C@@H]1C[C@H]3CC[C@H]1C3)N2C(=O)c1ccccc1F
InChIInChI=1S/C24H31FN2O3/c1-15-8-10-24(11-9-15)27(23(29)18-4-2-3-5-19(18)25)21(14-30-24)22(28)26-20-13-16-6-7-17(20)12-16/h2-5,15-17,20-21H,6-14H2,1H3,(H,26,28)/t15?,16-,17-,20+,21+,24?/m0/s1
InChIKeyIGRAFARYYJBECJ-FEIPPCGCSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(3R)-4-(2-fluorobenzoyl)-N-(3-methoxypropyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93019292
4-(2-fluorobenzoyl)-8-methyl-N,N-dipropyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110816
1-[4-(2-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxamide
CID 46110821
(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 98405136
[(3R)-4-(2-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 93019308
(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
N-butan-2-yl-8-methyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71955937
(3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93136672
4-(3-fluorobenzoyl)-8-methyl-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71955974
(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144489
8-(2-fluorobenzoyl)-4-(4-methylbenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71954934
4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820917

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCC2(CC1)OC[C@H](C(=O)N[C@@H]1C[C@H]3CC[C@H]1C3)N2C(=O)c1ccccc1F.
What is the InChIKey of (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?
The InChIKey is IGRAFARYYJBECJ-FEIPPCGCSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-15-8-10-24(11-9-15)27(23(29)18-4-2-3-5-19(18)25)21(14-30-24)22(28)26-20-13-16-6-7-17(20)12-16/h2-5,15-17,20-21H,6-14H2,1H3,(H,26,28)/t15?,16-,17-,20+,21+,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98640129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).