(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide

C17H22FN3O2 — CID 124735645

IUPAC(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2/c1-2-19-17(23)21-14-8-5-12(9-14)15(21)16(22)20-10-11-3-6-13(18)7-4-11/h3-4,6-7,12,14-15H,2,5,8-10H2,1H3,(H,19,23)(H,20,22)/t12-,14-,15-/m0/s1
InChIKeyNTTIHRHENAQZLK-QEJZJMRPSA-N
MW319.38 g/mol
LogP2.02
Rot. Bonds4

About (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide

(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 124735645) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID124735645
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2/c1-2-19-17(23)21-14-8-5-12(9-14)15(21)16(22)20-10-11-3-6-13(18)7-4-11/h3-4,6-7,12,14-15H,2,5,8-10H2,1H3,(H,19,23)(H,20,22)/t12-,14-,15-/m0/s1
InChIKeyNTTIHRHENAQZLK-QEJZJMRPSA-N
XLogP2.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 124868392
ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 51016810
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86809339
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530
3-amino-N-[(4-fluorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119675800
1-N-butyl-4-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145063
2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile
CID 153409396
(1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 124726830

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 124735645) is (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide is CCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is NTTIHRHENAQZLK-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-2-19-17(23)21-14-8-5-12(9-14)15(21)16(22)20-10-11-3-6-13(18)7-4-11/h3-4,6-7,12,14-15H,2,5,8-10H2,1H3,(H,19,23)(H,20,22)/t12-,14-,15-/m0/s1.
What are the key properties of (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 319.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 124735645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).