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

C32H36N4O5 — CID 175695522

IUPAC3-(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
SMILESCc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)C2)CC3)ccc2c1nnn2C.O=CO
InChIInChI=1S/C31H34N4O3.CH2O2/c1-19-23(12-14-27-30(19)32-33-34(27)4)24(16-29(36)37)21-10-9-20-11-13-26(25(20)15-21)35-17-22-7-5-6-8-28(22)38-31(2,3)18-35;2-1-3/h5-10,12,14-15,24,26H,11,13,16-18H2,1-4H3,(H,36,37);1H,(H,2,3)
InChIKeyKJYRRFZDODYHSM-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.24
Rot. Bonds5

About 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

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 (PubChem CID 175695522) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID175695522
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name3-(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
SMILESCc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)C2)CC3)ccc2c1nnn2C.O=CO
InChIInChI=1S/C31H34N4O3.CH2O2/c1-19-23(12-14-27-30(19)32-33-34(27)4)24(16-29(36)37)21-10-9-20-11-13-26(25(20)15-21)35-17-22-7-5-6-8-28(22)38-31(2,3)18-35;2-1-3/h5-10,12,14-15,24,26H,11,13,16-18H2,1-4H3,(H,36,37);1H,(H,2,3)
InChIKeyKJYRRFZDODYHSM-UHFFFAOYSA-N
XLogP5.24
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)C2)CC3)ccc2c1nnn2C.O=CO.
What is the InChIKey of 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?
The InChIKey is KJYRRFZDODYHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3.CH2O2/c1-19-23(12-14-27-30(19)32-33-34(27)4)24(16-29(36)37)21-10-9-20-11-13-26(25(20)15-21)35-17-22-7-5-6-8-28(22)38-31(2,3)18-35;2-1-3/h5-10,12,14-15,24,26H,11,13,16-18H2,1-4H3,(H,36,37);1H,(H,2,3).
What are the key properties of 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?
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 has a molecular weight of 556.66 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175695522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).