2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C40H36ClFN6O5 — CID 168678654

IUPAC2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCC1=C/C(=N\C(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)C=C2NC(=O)NC12
InChIInChI=1S/C40H36ClFN6O5/c1-22-16-26(19-32-36(22)46-39(50)45-32)43-38(49)24-6-9-33-31(17-24)44-35(48(33)20-27-12-15-51-27)21-47-13-10-23(11-14-47)28-4-3-5-34-37(28)53-40(2,52-34)29-8-7-25(41)18-30(29)42/h3-10,16-19,27,36H,11-15,20-21H2,1-2H3,(H2,45,46,50)/b43-26+/t27-,36?,40?/m0/s1
InChIKeyRSCHUPQUCDTHAQ-WIAHFBDISA-N
MW735.22 g/mol
LogP6.66
Rot. Bonds7

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678654) has the molecular formula C40H36ClFN6O5 and a molecular weight of 735.22 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678654
Molecular FormulaC40H36ClFN6O5
Molecular Weight735.22 g/mol
Exact Mass734.24
IUPAC Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCC1=C/C(=N\C(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)C=C2NC(=O)NC12
InChIInChI=1S/C40H36ClFN6O5/c1-22-16-26(19-32-36(22)46-39(50)45-32)43-38(49)24-6-9-33-31(17-24)44-35(48(33)20-27-12-15-51-27)21-47-13-10-23(11-14-47)28-4-3-5-34-37(28)53-40(2,52-34)29-8-7-25(41)18-30(29)42/h3-10,16-19,27,36H,11-15,20-21H2,1-2H3,(H2,45,46,50)/b43-26+/t27-,36?,40?/m0/s1
InChIKeyRSCHUPQUCDTHAQ-WIAHFBDISA-N
XLogP6.66
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.22
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678654) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is CC1=C/C(=N\C(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)C=C2NC(=O)NC12.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is RSCHUPQUCDTHAQ-WIAHFBDISA-N. The full InChI is InChI=1S/C40H36ClFN6O5/c1-22-16-26(19-32-36(22)46-39(50)45-32)43-38(49)24-6-9-33-31(17-24)44-35(48(33)20-27-12-15-51-27)21-47-13-10-23(11-14-47)28-4-3-5-34-37(28)53-40(2,52-34)29-8-7-25(41)18-30(29)42/h3-10,16-19,27,36H,11-15,20-21H2,1-2H3,(H2,45,46,50)/b43-26+/t27-,36?,40?/m0/s1.
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 735.22 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).