(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide

C23H32FN5O3 — CID 97440007

IUPAC(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
SMILESCCN1CC[C@@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)Nc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C23H32FN5O3/c1-4-27-14-11-23(19(27)30)16-29(21(32)26(2)3)15-22(23)9-12-28(13-10-22)20(31)25-18-7-5-17(24)6-8-18/h5-8H,4,9-16H2,1-3H3,(H,25,31)/t23-/m1/s1
InChIKeyWSDLNQISWUEICC-HSZRJFAPSA-N
MW445.54 g/mol
LogP2.68
Rot. Bonds2

About (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide

(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide (PubChem CID 97440007) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide.

Molecular Properties

Compound Name(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
PubChem CID97440007
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Name(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
SMILESCCN1CC[C@@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)Nc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C23H32FN5O3/c1-4-27-14-11-23(19(27)30)16-29(21(32)26(2)3)15-22(23)9-12-28(13-10-22)20(31)25-18-7-5-17(24)6-8-18/h5-8H,4,9-16H2,1-3H3,(H,25,31)/t23-/m1/s1
InChIKeyWSDLNQISWUEICC-HSZRJFAPSA-N
XLogP2.68
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-13-N,13-N-dimethyl-4-oxo-9-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 131654262
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360621
(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360649
(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439896
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97439992
3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639413
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360613
(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-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
CID 155837639
4-ethyl-1-[(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63125610
3-ethyl-N-(3-ethylphenyl)-13-(2-methoxyethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131640724
N-(4-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2207260

Frequently Asked Questions

What is the IUPAC name of (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide?
The IUPAC name of (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide (CID 97440007) is (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide.
What is the SMILES notation for (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide?
The canonical SMILES for (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide is CCN1CC[C@@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)Nc2ccc(F)cc2)CC3)C1=O.
What is the InChIKey of (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide?
The InChIKey is WSDLNQISWUEICC-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-4-27-14-11-23(19(27)30)16-29(21(32)26(2)3)15-22(23)9-12-28(13-10-22)20(31)25-18-7-5-17(24)6-8-18/h5-8H,4,9-16H2,1-3H3,(H,25,31)/t23-/m1/s1.
What are the key properties of (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide?
(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide is sourced from PubChem (CID 97440007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).