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

C27H29FN4O5S — CID 59604264

IUPAC1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(S(C)(=O)=O)c(F)c2CC)CCO3)cn1
InChIInChI=1S/C27H29FN4O5S/c1-4-20-21(8-10-23(25(20)28)38(3,35)36)26(33)32-12-13-37-22-9-6-17(14-19(22)16-32)18-7-11-24(30-15-18)31-27(34)29-5-2/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H2,29,30,31,34)
InChIKeyJWPAWPNUNZCLQU-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.03
Rot. Bonds6

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

1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea (PubChem CID 59604264) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea
PubChem CID59604264
Molecular FormulaC27H29FN4O5S
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC Name1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(S(C)(=O)=O)c(F)c2CC)CCO3)cn1
InChIInChI=1S/C27H29FN4O5S/c1-4-20-21(8-10-23(25(20)28)38(3,35)36)26(33)32-12-13-37-22-9-6-17(14-19(22)16-32)18-7-11-24(30-15-18)31-27(34)29-5-2/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H2,29,30,31,34)
InChIKeyJWPAWPNUNZCLQU-UHFFFAOYSA-N
XLogP4.03
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea (CID 59604264) is 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea is CCNC(=O)Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(S(C)(=O)=O)c(F)c2CC)CCO3)cn1.
What is the InChIKey of 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea?
The InChIKey is JWPAWPNUNZCLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-4-20-21(8-10-23(25(20)28)38(3,35)36)26(33)32-12-13-37-22-9-6-17(14-19(22)16-32)18-7-11-24(30-15-18)31-27(34)29-5-2/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H2,29,30,31,34).
What are the key properties of 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea?
1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea has a molecular weight of 540.62 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]urea is sourced from PubChem (CID 59604264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).