2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid

C25H27N3O4 — CID 154734179

IUPAC2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(C(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCC1
InChIInChI=1S/C25H27N3O4/c29-21(30)16-25(10-5-11-25)24(32)28-14-12-27(13-15-28)22-17-6-1-2-7-18(17)23(31)26-20-9-4-3-8-19(20)22/h1-4,6-9,22H,5,10-16H2,(H,26,31)(H,29,30)
InChIKeyNURSOAQPDLKGIO-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.13
Rot. Bonds4

About 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid

2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid (PubChem CID 154734179) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid
PubChem CID154734179
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(C(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCC1
InChIInChI=1S/C25H27N3O4/c29-21(30)16-25(10-5-11-25)24(32)28-14-12-27(13-15-28)22-17-6-1-2-7-18(17)23(31)26-20-9-4-3-8-19(20)22/h1-4,6-9,22H,5,10-16H2,(H,26,31)(H,29,30)
InChIKeyNURSOAQPDLKGIO-UHFFFAOYSA-N
XLogP3.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid (CID 154734179) is 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid is O=C(O)CC1(C(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCC1.
What is the InChIKey of 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid?
The InChIKey is NURSOAQPDLKGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-21(30)16-25(10-5-11-25)24(32)28-14-12-27(13-15-28)22-17-6-1-2-7-18(17)23(31)26-20-9-4-3-8-19(20)22/h1-4,6-9,22H,5,10-16H2,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid?
2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid has a molecular weight of 433.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazine-1-carbonyl]cyclobutyl]acetic acid is sourced from PubChem (CID 154734179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).