[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate

C24H24ClN5O4 — CID 89459791

IUPAC[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
SMILESCCn1nc(COC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1-c1ccc(Cl)cc1OC
InChIInChI=1S/C24H24ClN5O4/c1-3-30-21(18-6-4-15(25)10-22(18)32-2)12-17(28-30)13-34-24(31)26-16-5-7-20-19(11-16)27-23-14-33-9-8-29(20)23/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,26,31)
InChIKeyAFJKPFLESKMINZ-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.86
Rot. Bonds6

About [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate

[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate (PubChem CID 89459791) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate.

Molecular Properties

Compound Name[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
PubChem CID89459791
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
SMILESCCn1nc(COC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1-c1ccc(Cl)cc1OC
InChIInChI=1S/C24H24ClN5O4/c1-3-30-21(18-6-4-15(25)10-22(18)32-2)12-17(28-30)13-34-24(31)26-16-5-7-20-19(11-16)27-23-14-33-9-8-29(20)23/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,26,31)
InChIKeyAFJKPFLESKMINZ-UHFFFAOYSA-N
XLogP4.86
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
CID 4897177
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate
CID 89459749
[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-yl)carbamate
CID 89459678
[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate
CID 89459716
(1-methylindazol-5-yl)methyl N-[5-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-3-yl]carbamate
CID 89469732
N-[(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 22579619
3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
CID 159764789
N-(3,4-difluorophenyl)-1-ethyl-5-(2-methoxyphenyl)pyrazole-3-carboxamide
CID 42879037
[3-(2-methoxy-4-methylphenyl)-1-methylpyrazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
CID 89459734
[4-(4-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)methanone
CID 53299123
ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate
CID 7008637
N-(5-chloro-2-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carboxamide
CID 53167806

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
The IUPAC name of [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate (CID 89459791) is [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate.
What is the SMILES notation for [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
The canonical SMILES for [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate is CCn1nc(COC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1-c1ccc(Cl)cc1OC.
What is the InChIKey of [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
The InChIKey is AFJKPFLESKMINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-3-30-21(18-6-4-15(25)10-22(18)32-2)12-17(28-30)13-34-24(31)26-16-5-7-20-19(11-16)27-23-14-33-9-8-29(20)23/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,26,31).
What are the key properties of [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate?
[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate has a molecular weight of 481.94 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate is sourced from PubChem (CID 89459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).