2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid

C21H18ClN3O4 — CID 75367448

IUPAC2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC[C@H]1Cn2c(-c3ccc(Cl)cc3)cnc2CO1
InChIInChI=1S/C21H18ClN3O4/c22-14-7-5-13(6-8-14)18-10-23-19-12-29-15(11-25(18)19)9-24-20(26)16-3-1-2-4-17(16)21(27)28/h1-8,10,15H,9,11-12H2,(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyOFOJAPRYWKCXKX-HNNXBMFYSA-N
MW411.85 g/mol
LogP3.23
Rot. Bonds5

About 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid

2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid (PubChem CID 75367448) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid
PubChem CID75367448
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC[C@H]1Cn2c(-c3ccc(Cl)cc3)cnc2CO1
InChIInChI=1S/C21H18ClN3O4/c22-14-7-5-13(6-8-14)18-10-23-19-12-29-15(11-25(18)19)9-24-20(26)16-3-1-2-4-17(16)21(27)28/h1-8,10,15H,9,11-12H2,(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyOFOJAPRYWKCXKX-HNNXBMFYSA-N
XLogP3.23
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-2-phenoxyacetamide
CID 162797907
1-[[3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-3-propan-2-ylurea
CID 162798838
N-[[3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]methanesulfonamide
CID 162802327
N-[[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-2-phenylacetamide
CID 75367461
1-benzyl-3-[[3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]urea
CID 163076154
4-chloro-N-[[(6R)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]benzenesulfonamide
CID 75367472
N-[[3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-4-fluorobenzenesulfonamide
CID 162900801
2-chloro-N-[(5-oxo-4-phenylmorpholin-2-yl)methyl]benzamide
CID 110366991
1-[3-(3-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(quinolin-3-ylmethyl)methanamine
CID 162798715
N-[[(6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]methanesulfonamide
CID 75367547
N-[[4-(3-chlorophenyl)-5-oxomorpholin-2-yl]methyl]-2-fluorobenzamide
CID 110367477
1-[3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 162808525

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid (CID 75367448) is 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC[C@H]1Cn2c(-c3ccc(Cl)cc3)cnc2CO1.
What is the InChIKey of 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid?
The InChIKey is OFOJAPRYWKCXKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-14-7-5-13(6-8-14)18-10-23-19-12-29-15(11-25(18)19)9-24-20(26)16-3-1-2-4-17(16)21(27)28/h1-8,10,15H,9,11-12H2,(H,24,26)(H,27,28)/t15-/m0/s1.
What are the key properties of 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid?
2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid has a molecular weight of 411.85 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 75367448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).