N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide

C21H24N4O2 — CID 75411226

IUPACN-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNC[C@H]2COCc3nc4cc(C)ccc4n32)cc1
InChIInChI=1S/C21H24N4O2/c1-14-3-8-20-19(9-14)24-21-13-27-12-18(25(20)21)11-22-10-16-4-6-17(7-5-16)23-15(2)26/h3-9,18,22H,10-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyHNZLXXUUPRWTQD-SFHVURJKSA-N
MW364.45 g/mol
LogP3.16
Rot. Bonds5

About N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide

N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide (PubChem CID 75411226) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
PubChem CID75411226
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNC[C@H]2COCc3nc4cc(C)ccc4n32)cc1
InChIInChI=1S/C21H24N4O2/c1-14-3-8-20-19(9-14)24-21-13-27-12-18(25(20)21)11-22-10-16-4-6-17(7-5-16)23-15(2)26/h3-9,18,22H,10-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyHNZLXXUUPRWTQD-SFHVURJKSA-N
XLogP3.16
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411176
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-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
CID 75410950
4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411153
4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411132
N-[(8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]-2-phenylacetamide
CID 162798471
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
N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411137
N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411102
methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 162907822
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide (CID 75411226) is N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNC[C@H]2COCc3nc4cc(C)ccc4n32)cc1.
What is the InChIKey of N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide?
The InChIKey is HNZLXXUUPRWTQD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-3-8-20-19(9-14)24-21-13-27-12-18(25(20)21)11-22-10-16-4-6-17(7-5-16)23-15(2)26/h3-9,18,22H,10-13H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide?
N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 75411226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).