9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C22H30FN3O3 — CID 134079144

IUPAC9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOCCN1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C22H30FN3O3/c1-24-9-8-22(20(24)28)16-25(12-13-29-2)15-21(22)6-10-26(11-7-21)19(27)17-4-3-5-18(23)14-17/h3-5,14H,6-13,15-16H2,1-2H3
InChIKeyNSLHFUOIPLBYEG-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.86
Rot. Bonds4

About 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 134079144) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID134079144
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOCCN1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C22H30FN3O3/c1-24-9-8-22(20(24)28)16-25(12-13-29-2)15-21(22)6-10-26(11-7-21)19(27)17-4-3-5-18(23)14-17/h3-5,14H,6-13,15-16H2,1-2H3
InChIKeyNSLHFUOIPLBYEG-UHFFFAOYSA-N
XLogP1.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528
13-(2-methoxyethyl)-3-methyl-9-(3-methylthiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155836000
(3-fluorophenyl)-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97396880
(3-fluorophenyl)-[1-(2-methoxyethyl)-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131687377
(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439611
(3-fluorophenyl)-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97491878
(3-fluorophenyl)-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860608
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439916
3-ethyl-N-(3-ethylphenyl)-13-(2-methoxyethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131640724
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 134079144) is 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is COCCN1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C2(CCN(C)C2=O)C1.
What is the InChIKey of 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is NSLHFUOIPLBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-24-9-8-22(20(24)28)16-25(12-13-29-2)15-21(22)6-10-26(11-7-21)19(27)17-4-3-5-18(23)14-17/h3-5,14H,6-13,15-16H2,1-2H3.
What are the key properties of 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 403.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 134079144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).