1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

C29H38N4O4 — CID 19961763

IUPAC1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CC(=O)N3CC(C)(C)CC(C)(C)C3)c3ccccc3OC2C)c1
InChIInChI=1S/C29H38N4O4/c1-19-10-9-11-21(14-19)30-27(36)31-25-20(2)37-23-13-8-7-12-22(23)33(26(25)35)15-24(34)32-17-28(3,4)16-29(5,6)18-32/h7-14,20,25H,15-18H2,1-6H3,(H2,30,31,36)
InChIKeyQNXBQFPXAKQGNJ-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.58
Rot. Bonds4

About 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 19961763) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID19961763
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CC(=O)N3CC(C)(C)CC(C)(C)C3)c3ccccc3OC2C)c1
InChIInChI=1S/C29H38N4O4/c1-19-10-9-11-21(14-19)30-27(36)31-25-20(2)37-23-13-8-7-12-22(23)33(26(25)35)15-24(34)32-17-28(3,4)16-29(5,6)18-32/h7-14,20,25H,15-18H2,1-6H3,(H2,30,31,36)
InChIKeyQNXBQFPXAKQGNJ-UHFFFAOYSA-N
XLogP4.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 22871713
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
1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67721461
1-(3-chlorophenyl)-3-[(3R)-7-fluoro-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 22871700
1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201904
1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19961807
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124770
1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67851614
1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 54371400
1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea
CID 22871707
tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate
CID 19070840
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (CID 19961763) is 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)N3CC(C)(C)CC(C)(C)C3)c3ccccc3OC2C)c1.
What is the InChIKey of 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is QNXBQFPXAKQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-19-10-9-11-21(14-19)30-27(36)31-25-20(2)37-23-13-8-7-12-22(23)33(26(25)35)15-24(34)32-17-28(3,4)16-29(5,6)18-32/h7-14,20,25H,15-18H2,1-6H3,(H2,30,31,36).
What are the key properties of 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 506.65 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19961763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).