3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid

C34H43F3N4O5 — CID 175695959

IUPAC3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCc1cn(CCC(c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)C2)CC3)C(C)(C)C(=O)O)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42N4O3.C2HF3O2/c1-6-9-25-20-36(34-33-25)17-16-27(32(4,5)30(37)38)23-13-12-22-14-15-28(26(22)18-23)35-19-24-10-7-8-11-29(24)39-31(2,3)21-35;3-2(4,5)1(6)7/h7-8,10-13,18,20,27-28H,6,9,14-17,19,21H2,1-5H3,(H,37,38);(H,6,7)
InChIKeyVNQLUPIIUREGSS-UHFFFAOYSA-N
MW644.74 g/mol
LogP6.81
Rot. Bonds9

About 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid

3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175695959) has the molecular formula C34H43F3N4O5 and a molecular weight of 644.74 g/mol. Its IUPAC name is 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175695959
Molecular FormulaC34H43F3N4O5
Molecular Weight644.74 g/mol
Exact Mass644.32
IUPAC Name3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCc1cn(CCC(c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)C2)CC3)C(C)(C)C(=O)O)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42N4O3.C2HF3O2/c1-6-9-25-20-36(34-33-25)17-16-27(32(4,5)30(37)38)23-13-12-22-14-15-28(26(22)18-23)35-19-24-10-7-8-11-29(24)39-31(2,3)21-35;3-2(4,5)1(6)7/h7-8,10-13,18,20,27-28H,6,9,14-17,19,21H2,1-5H3,(H,37,38);(H,6,7)
InChIKeyVNQLUPIIUREGSS-UHFFFAOYSA-N
XLogP6.81
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid (CID 175695959) is 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid is CCCc1cn(CCC(c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)C2)CC3)C(C)(C)C(=O)O)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VNQLUPIIUREGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3.C2HF3O2/c1-6-9-25-20-36(34-33-25)17-16-27(32(4,5)30(37)38)23-13-12-22-14-15-28(26(22)18-23)35-19-24-10-7-8-11-29(24)39-31(2,3)21-35;3-2(4,5)1(6)7/h7-8,10-13,18,20,27-28H,6,9,14-17,19,21H2,1-5H3,(H,37,38);(H,6,7).
What are the key properties of 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 644.74 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175695959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).