[7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone

C29H32FN3O4S — CID 59604335

IUPAC[7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC5CCCC5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H32FN3O4S/c1-3-23-24(10-12-26(28(23)30)38(2,35)36)29(34)33-14-15-37-25-11-8-19(16-21(25)18-33)20-9-13-27(31-17-20)32-22-6-4-5-7-22/h8-13,16-17,22H,3-7,14-15,18H2,1-2H3,(H,31,32)
InChIKeyHGEGQZZVCJVNHJ-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.24
Rot. Bonds6

About [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone

[7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (PubChem CID 59604335) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
PubChem CID59604335
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name[7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC5CCCC5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H32FN3O4S/c1-3-23-24(10-12-26(28(23)30)38(2,35)36)29(34)33-14-15-37-25-11-8-19(16-21(25)18-33)20-9-13-27(31-17-20)32-22-6-4-5-7-22/h8-13,16-17,22H,3-7,14-15,18H2,1-2H3,(H,31,32)
InChIKeyHGEGQZZVCJVNHJ-UHFFFAOYSA-N
XLogP5.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (CID 59604335) is [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC5CCCC5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The InChIKey is HGEGQZZVCJVNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-3-23-24(10-12-26(28(23)30)38(2,35)36)29(34)33-14-15-37-25-11-8-19(16-21(25)18-33)20-9-13-27(31-17-20)32-22-6-4-5-7-22/h8-13,16-17,22H,3-7,14-15,18H2,1-2H3,(H,31,32).
What are the key properties of [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
[7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone has a molecular weight of 537.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[6-(cyclopentylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).