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

C29H33FN4O4S — CID 59604854

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NCC5CCCN5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H33FN4O4S/c1-3-23-24(8-10-26(28(23)30)39(2,36)37)29(35)34-13-14-38-25-9-6-19(15-21(25)18-34)20-7-11-27(32-16-20)33-17-22-5-4-12-31-22/h6-11,15-16,22,31H,3-5,12-14,17-18H2,1-2H3,(H,32,33)
InChIKeyDMTBZEUUVJLYMV-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.05
Rot. Bonds7

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

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604854) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604854
Molecular FormulaC29H33FN4O4S
Molecular Weight552.67 g/mol
Exact Mass552.22
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NCC5CCCN5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H33FN4O4S/c1-3-23-24(8-10-26(28(23)30)39(2,36)37)29(35)34-13-14-38-25-9-6-19(15-21(25)18-34)20-7-11-27(32-16-20)33-17-22-5-4-12-31-22/h6-11,15-16,22,31H,3-5,12-14,17-18H2,1-2H3,(H,32,33)
InChIKeyDMTBZEUUVJLYMV-UHFFFAOYSA-N
XLogP4.05
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604854) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NCC5CCCN5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is DMTBZEUUVJLYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4S/c1-3-23-24(8-10-26(28(23)30)39(2,36)37)29(35)34-13-14-38-25-9-6-19(15-21(25)18-34)20-7-11-27(32-16-20)33-17-22-5-4-12-31-22/h6-11,15-16,22,31H,3-5,12-14,17-18H2,1-2H3,(H,32,33).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 552.67 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).