[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone

C18H21ClN4O2 — CID 126803348

IUPAC[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
SMILESCc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N1C[C@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C18H21ClN4O2/c1-11-16(21-17(20-11)12-4-3-5-13(19)8-12)18(24)23-9-14-15(10-23)25-7-6-22(14)2/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyMNHHOSPHNVJVCR-LSDHHAIUSA-N
MW360.85 g/mol
LogP2.19
Rot. Bonds2

About [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone

[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone (PubChem CID 126803348) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
PubChem CID126803348
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
SMILESCc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N1C[C@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C18H21ClN4O2/c1-11-16(21-17(20-11)12-4-3-5-13(19)8-12)18(24)23-9-14-15(10-23)25-7-6-22(14)2/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyMNHHOSPHNVJVCR-LSDHHAIUSA-N
XLogP2.19
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone with MolForge

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Related Compounds

[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,7-naphthyridin-8-yl)methanone
CID 136586518
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone
CID 122084603
[(2S)-2-benzylmorpholin-4-yl]-(5-methyl-2-phenyl-1H-imidazol-4-yl)methanone
CID 25286761
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127470154
[(2R)-2-benzylmorpholin-4-yl]-(5-methyl-2-phenyl-1H-imidazol-4-yl)methanone
CID 25286762
[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(5-methyl-2-phenyl-1H-imidazol-4-yl)methanone
CID 56873824
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 122084602
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 122084608
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone
CID 126813643
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 94487582
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone
CID 98775878
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone?
The IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone (CID 126803348) is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone?
The canonical SMILES for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone is Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N1C[C@H]2OCCN(C)[C@H]2C1.
What is the InChIKey of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone?
The InChIKey is MNHHOSPHNVJVCR-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-11-16(21-17(20-11)12-4-3-5-13(19)8-12)18(24)23-9-14-15(10-23)25-7-6-22(14)2/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone?
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone has a molecular weight of 360.85 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone is sourced from PubChem (CID 126803348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).