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(2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione

C37H46ClFN4O2S — CID 158714986

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)N3CCCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C37H46ClFN4O2S/c1-5-28(6-2)43-34-14-13-26(21-33(34)40-36(43)23-29-10-8-19-46-29)35(44)22-27(20-25(3)4)37(45)42-16-9-15-41(17-18-42)24-30-31(38)11-7-12-32(30)39/h7-8,10-14,19,21,25,27-28H,5-6,9,15-18,20,22-24H2,1-4H3
InChIKeyIJEVIECUTMLNBJ-UHFFFAOYSA-N
MW665.32 g/mol
LogP8.81
Rot. Bonds13

About (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione

(2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione (PubChem CID 158714986) has the molecular formula C37H46ClFN4O2S and a molecular weight of 665.32 g/mol. Its IUPAC name is (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
PubChem CID158714986
Molecular FormulaC37H46ClFN4O2S
Molecular Weight665.32 g/mol
Exact Mass664.30
IUPAC Name(2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)N3CCCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C37H46ClFN4O2S/c1-5-28(6-2)43-34-14-13-26(21-33(34)40-36(43)23-29-10-8-19-46-29)35(44)22-27(20-25(3)4)37(45)42-16-9-15-41(17-18-42)24-30-31(38)11-7-12-32(30)39/h7-8,10-14,19,21,25,27-28H,5-6,9,15-18,20,22-24H2,1-4H3
InChIKeyIJEVIECUTMLNBJ-UHFFFAOYSA-N
XLogP8.81
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.32
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
The IUPAC name of (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione (CID 158714986) is (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione.
What is the SMILES notation for (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
The canonical SMILES for (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)N3CCCN(Cc4c(F)cccc4Cl)CC3)ccc21.
What is the InChIKey of (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
The InChIKey is IJEVIECUTMLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClFN4O2S/c1-5-28(6-2)43-34-14-13-26(21-33(34)40-36(43)23-29-10-8-19-46-29)35(44)22-27(20-25(3)4)37(45)42-16-9-15-41(17-18-42)24-30-31(38)11-7-12-32(30)39/h7-8,10-14,19,21,25,27-28H,5-6,9,15-18,20,22-24H2,1-4H3.
What are the key properties of (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
(2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione has a molecular weight of 665.32 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 158714986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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