(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

C18H22FN3O2 — CID 72855276

IUPAC(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)ccc1F
InChIInChI=1S/C18H22FN3O2/c1-10(23)20-17-7-13(4-5-16(17)19)21-18(24)22-8-14-11-2-3-12(6-11)15(14)9-22/h4-5,7,11-12,14-15H,2-3,6,8-9H2,1H3,(H,20,23)(H,21,24)/t11-,12+,14-,15+
InChIKeyJWJFYCHDIUSRFR-CUFDPUGPSA-N
MW331.39 g/mol
LogP3.29
Rot. Bonds2

About (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide (PubChem CID 72855276) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide.

Molecular Properties

Compound Name(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
PubChem CID72855276
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)ccc1F
InChIInChI=1S/C18H22FN3O2/c1-10(23)20-17-7-13(4-5-16(17)19)21-18(24)22-8-14-11-2-3-12(6-11)15(14)9-22/h4-5,7,11-12,14-15H,2-3,6,8-9H2,1H3,(H,20,23)(H,21,24)/t11-,12+,14-,15+
InChIKeyJWJFYCHDIUSRFR-CUFDPUGPSA-N
XLogP3.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 119702825
N-(3-acetamido-4-fluorophenyl)-3-aminobicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119702824
N-[5-(cyclopropylcarbamoylamino)-2-fluorophenyl]acetamide
CID 47162368
N-[2-fluoro-5-[(3-methylcyclobutyl)amino]phenyl]acetamide
CID 104860140
(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 74247635
(2S,6S)-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 52501690
N-[2-fluoro-5-[(2-methyloxolan-3-yl)amino]phenyl]acetamide
CID 82727245
(3S)-N-(3-acetamido-4-fluorophenyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 97436375
N-(5-acetamido-2-fluorophenyl)cyclobutanecarboxamide
CID 46429163
N-(3-acetamido-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119278283
(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74241927

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide?
The IUPAC name of (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide (CID 72855276) is (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide.
What is the SMILES notation for (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide?
The canonical SMILES for (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide is CC(=O)Nc1cc(NC(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)ccc1F.
What is the InChIKey of (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide?
The InChIKey is JWJFYCHDIUSRFR-CUFDPUGPSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-10(23)20-17-7-13(4-5-16(17)19)21-18(24)22-8-14-11-2-3-12(6-11)15(14)9-22/h4-5,7,11-12,14-15H,2-3,6,8-9H2,1H3,(H,20,23)(H,21,24)/t11-,12+,14-,15+.
What are the key properties of (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide?
(1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-N-(3-acetamido-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide is sourced from PubChem (CID 72855276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).