1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

C28H34N4O4 — CID 22871711

IUPAC1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccccc3N(CC(=O)N3CCC4(CCCC4)CC3)C2=O)c1
InChIInChI=1S/C28H34N4O4/c1-20-7-6-8-21(17-20)29-27(35)30-22-19-36-24-10-3-2-9-23(24)32(26(22)34)18-25(33)31-15-13-28(14-16-31)11-4-5-12-28/h2-3,6-10,17,22H,4-5,11-16,18-19H2,1H3,(H2,29,30,35)/t22-/m1/s1
InChIKeyINGZJXCOHNLKHH-JOCHJYFZSA-N
MW490.60 g/mol
LogP4.09
Rot. Bonds4

About 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 22871711) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID22871711
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccccc3N(CC(=O)N3CCC4(CCCC4)CC3)C2=O)c1
InChIInChI=1S/C28H34N4O4/c1-20-7-6-8-21(17-20)29-27(35)30-22-19-36-24-10-3-2-9-23(24)32(26(22)34)18-25(33)31-15-13-28(14-16-31)11-4-5-12-28/h2-3,6-10,17,22H,4-5,11-16,18-19H2,1H3,(H2,29,30,35)/t22-/m1/s1
InChIKeyINGZJXCOHNLKHH-JOCHJYFZSA-N
XLogP4.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-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-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (CID 22871711) is 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@@H]2COc3ccccc3N(CC(=O)N3CCC4(CCCC4)CC3)C2=O)c1.
What is the InChIKey of 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is INGZJXCOHNLKHH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-20-7-6-8-21(17-20)29-27(35)30-22-19-36-24-10-3-2-9-23(24)32(26(22)34)18-25(33)31-15-13-28(14-16-31)11-4-5-12-28/h2-3,6-10,17,22H,4-5,11-16,18-19H2,1H3,(H2,29,30,35)/t22-/m1/s1.
What are the key properties of 1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 490.60 g/mol, XLogP of 4.09, 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-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 22871711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).