1-[(3R)-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 22871670

IUPAC1-[(3R)-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)N[C@@H]2COc3cc(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)/t20-/m1/s1
InChIKeyGAVBLXAJSDQPPY-HXUWFJFHSA-N
MW482.56 g/mol
LogP3.70
Rot. Bonds4

About 1-[(3R)-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-[(3R)-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 22871670) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[(3R)-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-[(3R)-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 CID22871670
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name1-[(3R)-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)N[C@@H]2COc3cc(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)/t20-/m1/s1
InChIKeyGAVBLXAJSDQPPY-HXUWFJFHSA-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

Analyze 1-[(3R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-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-[(3R)-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 22871670) is 1-[(3R)-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-[(3R)-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-[(3R)-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)N[C@@H]2COc3cc(F)ccc3N(CC(=O)N3CCCC(C)(C)C3)C2=O)c1.
What is the InChIKey of 1-[(3R)-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-HXUWFJFHSA-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)/t20-/m1/s1.
What are the key properties of 1-[(3R)-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-[(3R)-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-[(3R)-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 22871670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).