(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid

C30H33FN4O3 — CID 126754202

IUPAC(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(F)c([C@H](CC(=O)O)c3ccc(C)c(CN4Cc5ccccc5OC(C)(C)C4)c3)ccc21
InChIInChI=1S/C30H33FN4O3/c1-5-35-25-13-12-23(28(31)29(25)32-33-35)24(15-27(36)37)20-11-10-19(2)22(14-20)17-34-16-21-8-6-7-9-26(21)38-30(3,4)18-34/h6-14,24H,5,15-18H2,1-4H3,(H,36,37)/t24-/m1/s1
InChIKeyFDERGVHGAIFYGZ-XMMPIXPASA-N
MW516.62 g/mol
LogP5.68
Rot. Bonds7

About (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid

(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid (PubChem CID 126754202) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid
PubChem CID126754202
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(F)c([C@H](CC(=O)O)c3ccc(C)c(CN4Cc5ccccc5OC(C)(C)C4)c3)ccc21
InChIInChI=1S/C30H33FN4O3/c1-5-35-25-13-12-23(28(31)29(25)32-33-35)24(15-27(36)37)20-11-10-19(2)22(14-20)17-34-16-21-8-6-7-9-26(21)38-30(3,4)18-34/h6-14,24H,5,15-18H2,1-4H3,(H,36,37)/t24-/m1/s1
InChIKeyFDERGVHGAIFYGZ-XMMPIXPASA-N
XLogP5.68
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid with MolForge

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Related Compounds

methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
CID 135149460
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(2,2,7-trimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135149284
(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 135149247
(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149543
(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149466
4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149372
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid;formic acid
CID 175695522
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid
CID 145208349
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate
CID 175162920
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 135123756
3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 135149217
(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 158470365

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid (CID 126754202) is (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid is CCn1nnc2c(F)c([C@H](CC(=O)O)c3ccc(C)c(CN4Cc5ccccc5OC(C)(C)C4)c3)ccc21.
What is the InChIKey of (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid?
The InChIKey is FDERGVHGAIFYGZ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-5-35-25-13-12-23(28(31)29(25)32-33-35)24(15-27(36)37)20-11-10-19(2)22(14-20)17-34-16-21-8-6-7-9-26(21)38-30(3,4)18-34/h6-14,24H,5,15-18H2,1-4H3,(H,36,37)/t24-/m1/s1.
What are the key properties of (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid?
(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid has a molecular weight of 516.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 126754202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).