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

C28H31FN4O5S — CID 59604267

IUPACN-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)CCNC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H31FN4O5S/c1-4-21-22(7-9-24(27(21)29)39(3,36)37)28(35)33-13-14-38-23-8-5-18(15-20(23)17-33)19-6-10-25(31-16-19)32-26(34)11-12-30-2/h5-10,15-16,30H,4,11-14,17H2,1-3H3,(H,31,32,34)
InChIKeyDFYUJFUCSAJVQR-UHFFFAOYSA-N
MW554.64 g/mol
LogP3.44
Rot. Bonds8

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

N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide (PubChem CID 59604267) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide.

Molecular Properties

Compound NameN-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide
PubChem CID59604267
Molecular FormulaC28H31FN4O5S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC NameN-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)CCNC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H31FN4O5S/c1-4-21-22(7-9-24(27(21)29)39(3,36)37)28(35)33-13-14-38-23-8-5-18(15-20(23)17-33)19-6-10-25(31-16-19)32-26(34)11-12-30-2/h5-10,15-16,30H,4,11-14,17H2,1-3H3,(H,31,32,34)
InChIKeyDFYUJFUCSAJVQR-UHFFFAOYSA-N
XLogP3.44
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide?
The IUPAC name of N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide (CID 59604267) is N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide.
What is the SMILES notation for N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide?
The canonical SMILES for N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)CCNC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide?
The InChIKey is DFYUJFUCSAJVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c1-4-21-22(7-9-24(27(21)29)39(3,36)37)28(35)33-13-14-38-23-8-5-18(15-20(23)17-33)19-6-10-25(31-16-19)32-26(34)11-12-30-2/h5-10,15-16,30H,4,11-14,17H2,1-3H3,(H,31,32,34).
What are the key properties of N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide?
N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide has a molecular weight of 554.64 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-3-(methylamino)propanamide is sourced from PubChem (CID 59604267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).