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

C18H26Cl2N4O3 — CID 171713458

IUPAC3-(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
SMILESCl.O=C(CCc1cc(Cl)no1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C18H25ClN4O3.ClH/c19-16-7-13(26-22-16)4-5-17(24)21-10-15-12-6-11(8-20-9-12)14-2-1-3-18(25)23(14)15;/h7,11-12,14-15,20H,1-6,8-10H2,(H,21,24);1H/t11-,12+,14+,15+;/m1./s1
InChIKeySMQXBNRMTOXFIM-WJZZBKMYSA-N
MW417.34 g/mol
LogP1.79
Rot. Bonds5

About 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

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 (PubChem CID 171713458) has the molecular formula C18H26Cl2N4O3 and a molecular weight of 417.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID171713458
Molecular FormulaC18H26Cl2N4O3
Molecular Weight417.34 g/mol
Exact Mass416.14
IUPAC Name3-(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
SMILESCl.O=C(CCc1cc(Cl)no1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C18H25ClN4O3.ClH/c19-16-7-13(26-22-16)4-5-17(24)21-10-15-12-6-11(8-20-9-12)14-2-1-3-18(25)23(14)15;/h7,11-12,14-15,20H,1-6,8-10H2,(H,21,24);1H/t11-,12+,14+,15+;/m1./s1
InChIKeySMQXBNRMTOXFIM-WJZZBKMYSA-N
XLogP1.79
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 171712067
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
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide;dihydrochloride
CID 171325858
3-(3-chloro-1,2-oxazol-5-yl)-N-[[(3S)-1-cyclopentylpiperidin-3-yl]methyl]propanamide
CID 95227066
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
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
3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
CID 171325100
3-(3-chloro-1,2-oxazol-5-yl)-N-(thiolan-3-yl)propanamide
CID 45203025
(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(CCc1cc(Cl)no1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 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?
The InChIKey is SMQXBNRMTOXFIM-WJZZBKMYSA-N. The full InChI is InChI=1S/C18H25ClN4O3.ClH/c19-16-7-13(26-22-16)4-5-17(24)21-10-15-12-6-11(8-20-9-12)14-2-1-3-18(25)23(14)15;/h7,11-12,14-15,20H,1-6,8-10H2,(H,21,24);1H/t11-,12+,14+,15+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 417.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171713458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).