[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone

C29H32FN5O4S — CID 59604767

IUPAC[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(NCCN(C)C)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H32FN5O4S/c1-18-22(7-10-26(27(18)30)40(4,37)38)28(36)35-13-14-39-25-9-6-19(15-21(25)17-35)20-5-8-23-24(16-20)33-29(32-23)31-11-12-34(2)3/h5-10,15-16H,11-14,17H2,1-4H3,(H2,31,32,33)
InChIKeyMIPQDOHFBSLFTA-UHFFFAOYSA-N
MW565.67 g/mol
LogP4.09
Rot. Bonds7

About [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone

[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone (PubChem CID 59604767) has the molecular formula C29H32FN5O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
PubChem CID59604767
Molecular FormulaC29H32FN5O4S
Molecular Weight565.67 g/mol
Exact Mass565.22
IUPAC Name[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(NCCN(C)C)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H32FN5O4S/c1-18-22(7-10-26(27(18)30)40(4,37)38)28(36)35-13-14-39-25-9-6-19(15-21(25)17-35)20-5-8-23-24(16-20)33-29(32-23)31-11-12-34(2)3/h5-10,15-16H,11-14,17H2,1-4H3,(H2,31,32,33)
InChIKeyMIPQDOHFBSLFTA-UHFFFAOYSA-N
XLogP4.09
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone (CID 59604767) is [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone is Cc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(NCCN(C)C)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
The InChIKey is MIPQDOHFBSLFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4S/c1-18-22(7-10-26(27(18)30)40(4,37)38)28(36)35-13-14-39-25-9-6-19(15-21(25)17-35)20-5-8-23-24(16-20)33-29(32-23)31-11-12-34(2)3/h5-10,15-16H,11-14,17H2,1-4H3,(H2,31,32,33).
What are the key properties of [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone?
[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone has a molecular weight of 565.67 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).