methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C33H33ClFN3O5 — CID 155818464

IUPACmethyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c([C@H]2CC23CCN(c2cccc4c2OC(C)(c2ccc(Cl)cc2F)O4)CC3)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C33H33ClFN3O5/c1-32(22-9-8-21(34)18-24(22)35)42-28-6-4-5-26(29(28)43-32)37-13-11-33(12-14-37)19-23(33)30-36-25-10-7-20(31(39)41-3)17-27(25)38(30)15-16-40-2/h4-10,17-18,23H,11-16,19H2,1-3H3/t23-,32?/m1/s1
InChIKeyGAZVOJHPIOZHSZ-IYOGPWPASA-N
MW606.09 g/mol
LogP6.68
Rot. Bonds7

About methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 155818464) has the molecular formula C33H33ClFN3O5 and a molecular weight of 606.09 g/mol. Its IUPAC name is methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID155818464
Molecular FormulaC33H33ClFN3O5
Molecular Weight606.09 g/mol
Exact Mass605.21
IUPAC Namemethyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c([C@H]2CC23CCN(c2cccc4c2OC(C)(c2ccc(Cl)cc2F)O4)CC3)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C33H33ClFN3O5/c1-32(22-9-8-21(34)18-24(22)35)42-28-6-4-5-26(29(28)43-32)37-13-11-33(12-14-37)19-23(33)30-36-25-10-7-20(31(39)41-3)17-27(25)38(30)15-16-40-2/h4-10,17-18,23H,11-16,19H2,1-3H3/t23-,32?/m1/s1
InChIKeyGAZVOJHPIOZHSZ-IYOGPWPASA-N
XLogP6.68
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.09
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 155818464) is methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c([C@H]2CC23CCN(c2cccc4c2OC(C)(c2ccc(Cl)cc2F)O4)CC3)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is GAZVOJHPIOZHSZ-IYOGPWPASA-N. The full InChI is InChI=1S/C33H33ClFN3O5/c1-32(22-9-8-21(34)18-24(22)35)42-28-6-4-5-26(29(28)43-32)37-13-11-33(12-14-37)19-23(33)30-36-25-10-7-20(31(39)41-3)17-27(25)38(30)15-16-40-2/h4-10,17-18,23H,11-16,19H2,1-3H3/t23-,32?/m1/s1.
What are the key properties of methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 606.09 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155818464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).