(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C14H17BrN2O2 — CID 98345787

IUPAC(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H]3CC[C@H]2C3)ccc1Br
InChIInChI=1S/C14H17BrN2O2/c1-19-13-7-10(3-5-12(13)15)16-14(18)17-8-9-2-4-11(17)6-9/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyOAMNTBBATKXGGB-ONGXEEELSA-N
MW325.21 g/mol
LogP3.47
Rot. Bonds2

About (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98345787) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98345787
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H]3CC[C@H]2C3)ccc1Br
InChIInChI=1S/C14H17BrN2O2/c1-19-13-7-10(3-5-12(13)15)16-14(18)17-8-9-2-4-11(17)6-9/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyOAMNTBBATKXGGB-ONGXEEELSA-N
XLogP3.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98342299
(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82859934
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607608
4-bromo-N-(4-bromo-3-methoxyphenyl)-1-cyclopropylpyrrole-2-carboxamide
CID 82858850
2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115412194
(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945585
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-pyridinyl]acetic acid
CID 107340584
N-(4-bromo-3-methoxyphenyl)-2-ethoxyacetamide
CID 79421127

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 98345787) is (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is COc1cc(NC(=O)N2C[C@H]3CC[C@H]2C3)ccc1Br.
What is the InChIKey of (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OAMNTBBATKXGGB-ONGXEEELSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-19-13-7-10(3-5-12(13)15)16-14(18)17-8-9-2-4-11(17)6-9/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,16,18)/t9-,11-/m0/s1.
What are the key properties of (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 325.21 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98345787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).