1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

C26H31FN4O4 — CID 19961755

IUPAC1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2COc3cc(F)ccc3N(CC(=O)N3CCCC(C)(C)C3)C2=O)c1
InChIInChI=1S/C26H31FN4O4/c1-17-6-4-7-19(12-17)28-25(34)29-20-15-35-22-13-18(27)8-9-21(22)31(24(20)33)14-23(32)30-11-5-10-26(2,3)16-30/h4,6-9,12-13,20H,5,10-11,14-16H2,1-3H3,(H2,28,29,34)
InChIKeyGAVBLXAJSDQPPY-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.70
Rot. Bonds4

About 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 19961755) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID19961755
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2COc3cc(F)ccc3N(CC(=O)N3CCCC(C)(C)C3)C2=O)c1
InChIInChI=1S/C26H31FN4O4/c1-17-6-4-7-19(12-17)28-25(34)29-20-15-35-22-13-18(27)8-9-21(22)31(24(20)33)14-23(32)30-11-5-10-26(2,3)16-30/h4,6-9,12-13,20H,5,10-11,14-16H2,1-3H3,(H2,28,29,34)
InChIKeyGAVBLXAJSDQPPY-UHFFFAOYSA-N
XLogP3.70
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (CID 19961755) is 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2COc3cc(F)ccc3N(CC(=O)N3CCCC(C)(C)C3)C2=O)c1.
What is the InChIKey of 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is GAVBLXAJSDQPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-17-6-4-7-19(12-17)28-25(34)29-20-15-35-22-13-18(27)8-9-21(22)31(24(20)33)14-23(32)30-11-5-10-26(2,3)16-30/h4,6-9,12-13,20H,5,10-11,14-16H2,1-3H3,(H2,28,29,34).
What are the key properties of 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 482.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19961755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).