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

C27H32ClFN4O4 — CID 22871700

IUPAC1-(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
SMILESCC1(C)CN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(Cl)c3)COc3ccc(F)cc32)CC(C)(C)C1
InChIInChI=1S/C27H32ClFN4O4/c1-26(2)14-27(3,4)16-32(15-26)23(34)12-33-21-11-18(29)8-9-22(21)37-13-20(24(33)35)31-25(36)30-19-7-5-6-17(28)10-19/h5-11,20H,12-16H2,1-4H3,(H2,30,31,36)/t20-/m1/s1
InChIKeyJQEJJXBGZAVLMF-HXUWFJFHSA-N
MW531.03 g/mol
LogP4.68
Rot. Bonds4

About 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

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 (PubChem CID 22871700) has the molecular formula C27H32ClFN4O4 and a molecular weight of 531.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID22871700
Molecular FormulaC27H32ClFN4O4
Molecular Weight531.03 g/mol
Exact Mass530.21
IUPAC Name1-(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
SMILESCC1(C)CN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(Cl)c3)COc3ccc(F)cc32)CC(C)(C)C1
InChIInChI=1S/C27H32ClFN4O4/c1-26(2)14-27(3,4)16-32(15-26)23(34)12-33-21-11-18(29)8-9-22(21)37-13-20(24(33)35)31-25(36)30-19-7-5-6-17(28)10-19/h5-11,20H,12-16H2,1-4H3,(H2,30,31,36)/t20-/m1/s1
InChIKeyJQEJJXBGZAVLMF-HXUWFJFHSA-N
XLogP4.68
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 10281282
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-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea
CID 22871707
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
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
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-[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
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151
1-(3-chlorophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)urea
CID 132652579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(Cl)c3)COc3ccc(F)cc32)CC(C)(C)C1.
What is the InChIKey of 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?
The InChIKey is JQEJJXBGZAVLMF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32ClFN4O4/c1-26(2)14-27(3,4)16-32(15-26)23(34)12-33-21-11-18(29)8-9-22(21)37-13-20(24(33)35)31-25(36)30-19-7-5-6-17(28)10-19/h5-11,20H,12-16H2,1-4H3,(H2,30,31,36)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 531.03 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22871700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).