(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C23H34FN3O2 — CID 97360460

IUPAC(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(CCOC)CC23CCN(Cc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C23H34FN3O2/c1-3-27-13-10-23(21(27)28)18-26(14-15-29-2)17-22(23)8-11-25(12-9-22)16-19-4-6-20(24)7-5-19/h4-7H,3,8-18H2,1-2H3/t23-/m1/s1
InChIKeyUGNFYXQAGZQELH-HSZRJFAPSA-N
MW403.54 g/mol
LogP2.61
Rot. Bonds6

About (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360460) has the molecular formula C23H34FN3O2 and a molecular weight of 403.54 g/mol. Its IUPAC name is (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360460
Molecular FormulaC23H34FN3O2
Molecular Weight403.54 g/mol
Exact Mass403.26
IUPAC Name(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(CCOC)CC23CCN(Cc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C23H34FN3O2/c1-3-27-13-10-23(21(27)28)18-26(14-15-29-2)17-22(23)8-11-25(12-9-22)16-19-4-6-20(24)7-5-19/h4-7H,3,8-18H2,1-2H3/t23-/m1/s1
InChIKeyUGNFYXQAGZQELH-HSZRJFAPSA-N
XLogP2.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(4-methoxyphenyl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360462
(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360452
(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360499
(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360457
(5R)-3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360454
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528
(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439916
9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079170
1'-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)spiro[indole-3,4'-piperidine]-2-one
CID 97375647
9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079144
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131671135
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858

Frequently Asked Questions

What is the IUPAC name of (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360460) is (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@@]2(CN(CCOC)CC23CCN(Cc2ccc(F)cc2)CC3)C1=O.
What is the InChIKey of (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is UGNFYXQAGZQELH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H34FN3O2/c1-3-27-13-10-23(21(27)28)18-26(14-15-29-2)17-22(23)8-11-25(12-9-22)16-19-4-6-20(24)7-5-19/h4-7H,3,8-18H2,1-2H3/t23-/m1/s1.
What are the key properties of (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 403.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).