2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride

C20H27Cl2N3O2 — CID 171706757

IUPAC2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)cc1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H26ClN3O2.ClH/c21-16-6-4-13(5-7-16)8-19(25)23-12-18-15-9-14(10-22-11-15)17-2-1-3-20(26)24(17)18;/h4-7,14-15,17-18,22H,1-3,8-12H2,(H,23,25);1H/t14-,15+,17+,18+;/m1./s1
InChIKeyMGGWDJOKYPCUMB-HSHNCMGUSA-N
MW412.36 g/mol
LogP2.41
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride

2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride (PubChem CID 171706757) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride
PubChem CID171706757
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)cc1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H26ClN3O2.ClH/c21-16-6-4-13(5-7-16)8-19(25)23-12-18-15-9-14(10-22-11-15)17-2-1-3-20(26)24(17)18;/h4-7,14-15,17-18,22H,1-3,8-12H2,(H,23,25);1H/t14-,15+,17+,18+;/m1./s1
InChIKeyMGGWDJOKYPCUMB-HSHNCMGUSA-N
XLogP2.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride with MolForge

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Related Compounds

3-(3-chloro-1,2-oxazol-5-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;hydrochloride
CID 171713458
3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
CID 171325832
5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride
CID 171325861
6-methyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide;hydrochloride
CID 171708490
N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide;hydrochloride
CID 171707604
2,3-dimethyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]imidazo[4,5-b]pyridine-7-carboxamide;dihydrochloride
CID 171324997
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide;dihydrochloride
CID 171325376
(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171389648
N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169419720
N-[[(1R,2S,8R,9S)-11-[4-(aminomethyl)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169420034
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194934

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride (CID 171706757) is 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride is Cl.O=C(Cc1ccc(Cl)cc1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride?
The InChIKey is MGGWDJOKYPCUMB-HSHNCMGUSA-N. The full InChI is InChI=1S/C20H26ClN3O2.ClH/c21-16-6-4-13(5-7-16)8-19(25)23-12-18-15-9-14(10-22-11-15)17-2-1-3-20(26)24(17)18;/h4-7,14-15,17-18,22H,1-3,8-12H2,(H,23,25);1H/t14-,15+,17+,18+;/m1./s1.
What are the key properties of 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride?
2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride has a molecular weight of 412.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 171706757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).