N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide

C22H23ClN2O3 — CID 53184777

IUPACN-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESCOc1ccc(CC(=O)N2C[C@@H]3C[C@H](NC(=O)c4ccccc4)[C@H]2C3)cc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-28-20-8-7-14(9-17(20)23)12-21(26)25-13-15-10-18(19(25)11-15)24-22(27)16-5-3-2-4-6-16/h2-9,15,18-19H,10-13H2,1H3,(H,24,27)/t15-,18+,19-/m1/s1
InChIKeyQDNQKMRMUOUVFF-AYOQOUSVSA-N
MW398.89 g/mol
LogP3.31
Rot. Bonds5

About N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide

N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (PubChem CID 53184777) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
PubChem CID53184777
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC NameN-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESCOc1ccc(CC(=O)N2C[C@@H]3C[C@H](NC(=O)c4ccccc4)[C@H]2C3)cc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-28-20-8-7-14(9-17(20)23)12-21(26)25-13-15-10-18(19(25)11-15)24-22(27)16-5-3-2-4-6-16/h2-9,15,18-19H,10-13H2,1H3,(H,24,27)/t15-,18+,19-/m1/s1
InChIKeyQDNQKMRMUOUVFF-AYOQOUSVSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602136
N-[2-(2,3-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602110
6-benzamido-N-(2-chlorophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601976
N-[2-(5-chloro-2-methoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156601593
(1R,4R,6S)-6-benzamido-N-(3-ethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 91903403
6-benzamido-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601992
N-[(1R,5S)-8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912343
N-[(1R,4R,6S)-2-(2-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 53184790
N-[4-(benzamidocarbamoyl)phenyl]-2-(3-chloro-4-methoxyphenyl)acetamide
CID 71656387
N-(2-bicyclo[2.2.1]heptanyl)-3-chloro-4-methoxybenzamide
CID 133178541
N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156601577
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The IUPAC name of N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (CID 53184777) is N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.
What is the SMILES notation for N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The canonical SMILES for N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide is COc1ccc(CC(=O)N2C[C@@H]3C[C@H](NC(=O)c4ccccc4)[C@H]2C3)cc1Cl.
What is the InChIKey of N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The InChIKey is QDNQKMRMUOUVFF-AYOQOUSVSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-28-20-8-7-14(9-17(20)23)12-21(26)25-13-15-10-18(19(25)11-15)24-22(27)16-5-3-2-4-6-16/h2-9,15,18-19H,10-13H2,1H3,(H,24,27)/t15-,18+,19-/m1/s1.
What are the key properties of N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide has a molecular weight of 398.89 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R,6S)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzamide is sourced from PubChem (CID 53184777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).