1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea

C20H22N4O3 — CID 75410950

IUPAC1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2COCc3nc4cc(C)ccc4n32)cc1
InChIInChI=1S/C20H22N4O3/c1-13-3-8-18-17(9-13)23-19-12-27-11-15(24(18)19)10-21-20(25)22-14-4-6-16(26-2)7-5-14/h3-9,15H,10-12H2,1-2H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyJWRUVTSDNPXNAI-HNNXBMFYSA-N
MW366.42 g/mol
LogP3.25
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea

1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea (PubChem CID 75410950) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
PubChem CID75410950
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2COCc3nc4cc(C)ccc4n32)cc1
InChIInChI=1S/C20H22N4O3/c1-13-3-8-18-17(9-13)23-19-12-27-11-15(24(18)19)10-21-20(25)22-14-4-6-16(26-2)7-5-14/h3-9,15H,10-12H2,1-2H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyJWRUVTSDNPXNAI-HNNXBMFYSA-N
XLogP3.25
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[(7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]benzamide
CID 162854652
1-[4-[[(4S)-8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]piperidin-1-yl]ethanone
CID 75411085
N-[(8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]benzamide
CID 163031368
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
2-methoxy-N-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]benzamide
CID 75410842
methyl (4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410920
N-[4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl]acetamide
CID 162808898
1-(8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 162798405
N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide
CID 75410831
N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
CID 75411002
N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]-2,2-dimethylpropan-1-amine
CID 75411042
4-cyano-N-[(7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]benzamide
CID 163072536

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea (CID 75410950) is 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea is COc1ccc(NC(=O)NC[C@H]2COCc3nc4cc(C)ccc4n32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The InChIKey is JWRUVTSDNPXNAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-3-8-18-17(9-13)23-19-12-27-11-15(24(18)19)10-21-20(25)22-14-4-6-16(26-2)7-5-14/h3-9,15H,10-12H2,1-2H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea has a molecular weight of 366.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea is sourced from PubChem (CID 75410950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).