(2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide

C28H31FN4O5S — CID 59604313

IUPAC(2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@@H](C)NC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H31FN4O5S/c1-5-21-22(8-10-24(26(21)29)39(4,36)37)28(35)33-12-13-38-23-9-6-18(14-20(23)16-33)19-7-11-25(31-15-19)32-27(34)17(2)30-3/h6-11,14-15,17,30H,5,12-13,16H2,1-4H3,(H,31,32,34)/t17-/m1/s1
InChIKeyYMRXLLLFOKTYAW-QGZVFWFLSA-N
MW554.64 g/mol
LogP3.43
Rot. Bonds7

About (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide

(2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide (PubChem CID 59604313) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide
PubChem CID59604313
Molecular FormulaC28H31FN4O5S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC Name(2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@@H](C)NC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H31FN4O5S/c1-5-21-22(8-10-24(26(21)29)39(4,36)37)28(35)33-12-13-38-23-9-6-18(14-20(23)16-33)19-7-11-25(31-15-19)32-27(34)17(2)30-3/h6-11,14-15,17,30H,5,12-13,16H2,1-4H3,(H,31,32,34)/t17-/m1/s1
InChIKeyYMRXLLLFOKTYAW-QGZVFWFLSA-N
XLogP3.43
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

CID 59604787
CID 59604787
CID 89808124
CID 89808124
CID 59604899
CID 59604899
CID 71183064
CID 71183064
CID 46939928
CID 46939928
CID 46939932
CID 46939932
CID 46940001
CID 46940001
CID 46940003
CID 46940003
CID 46940352
CID 46940352
CID 46940533
CID 46940533
CID 46940616
CID 46940616
CID 46940617
CID 46940617

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide (CID 59604313) is (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@@H](C)NC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is YMRXLLLFOKTYAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c1-5-21-22(8-10-24(26(21)29)39(4,36)37)28(35)33-12-13-38-23-9-6-18(14-20(23)16-33)19-7-11-25(31-15-19)32-27(34)17(2)30-3/h6-11,14-15,17,30H,5,12-13,16H2,1-4H3,(H,31,32,34)/t17-/m1/s1.
What are the key properties of (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?
(2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 554.64 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 59604313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).