formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate

C33H36N4O5 — CID 155071755

IUPACformyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCOc1cc(C(CC(=O)OC=O)c2ccc3c(c2)C(N2Cc4cc(C)ccc4O[C@H](C)C2)CC3)c(C)c2nnn(C)c12
InChIInChI=1S/C33H36N4O5/c1-19-6-11-29-24(12-19)17-37(16-20(2)42-29)28-10-9-22-7-8-23(13-27(22)28)26(15-31(39)41-18-38)25-14-30(40-5)33-32(21(25)3)34-35-36(33)4/h6-8,11-14,18,20,26,28H,9-10,15-17H2,1-5H3/t20-,26?,28?/m1/s1
InChIKeyQCNXRRHPZBUGAG-JRHFUVFWSA-N
MW568.67 g/mol
LogP5.09
Rot. Bonds7

About formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate

formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 155071755) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameformyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
PubChem CID155071755
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Nameformyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCOc1cc(C(CC(=O)OC=O)c2ccc3c(c2)C(N2Cc4cc(C)ccc4O[C@H](C)C2)CC3)c(C)c2nnn(C)c12
InChIInChI=1S/C33H36N4O5/c1-19-6-11-29-24(12-19)17-37(16-20(2)42-29)28-10-9-22-7-8-23(13-27(22)28)26(15-31(39)41-18-38)25-14-30(40-5)33-32(21(25)3)34-35-36(33)4/h6-8,11-14,18,20,26,28H,9-10,15-17H2,1-5H3/t20-,26?,28?/m1/s1
InChIKeyQCNXRRHPZBUGAG-JRHFUVFWSA-N
XLogP5.09
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate with MolForge

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Related Compounds

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate
CID 134588421
3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol
CID 138592444
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653353
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
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
CID 118170836
methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166172654
ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
CID 162366697
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
ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 167319788
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135167456
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
CID 118170848

Frequently Asked Questions

What is the IUPAC name of formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate?
The IUPAC name of formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate (CID 155071755) is formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate is COc1cc(C(CC(=O)OC=O)c2ccc3c(c2)C(N2Cc4cc(C)ccc4O[C@H](C)C2)CC3)c(C)c2nnn(C)c12.
What is the InChIKey of formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate?
The InChIKey is QCNXRRHPZBUGAG-JRHFUVFWSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-19-6-11-29-24(12-19)17-37(16-20(2)42-29)28-10-9-22-7-8-23(13-27(22)28)26(15-31(39)41-18-38)25-14-30(40-5)33-32(21(25)3)34-35-36(33)4/h6-8,11-14,18,20,26,28H,9-10,15-17H2,1-5H3/t20-,26?,28?/m1/s1.
What are the key properties of formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate?
formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 568.67 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 155071755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).