2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione

C25H25N3O3 — CID 46950156

IUPAC2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione
SMILESCc1cc(C)c2cc3c(nc2c1)OCCN(CCCN1C(=O)c2ccccc2C1=O)C3
InChIInChI=1S/C25H25N3O3/c1-16-12-17(2)21-14-18-15-27(10-11-31-23(18)26-22(21)13-16)8-5-9-28-24(29)19-6-3-4-7-20(19)25(28)30/h3-4,6-7,12-14H,5,8-11,15H2,1-2H3
InChIKeySSHWLEKDEBXNKH-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.73
Rot. Bonds4

About 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione

2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione (PubChem CID 46950156) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione
PubChem CID46950156
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione
SMILESCc1cc(C)c2cc3c(nc2c1)OCCN(CCCN1C(=O)c2ccccc2C1=O)C3
InChIInChI=1S/C25H25N3O3/c1-16-12-17(2)21-14-18-15-27(10-11-31-23(18)26-22(21)13-16)8-5-9-28-24(29)19-6-3-4-7-20(19)25(28)30/h3-4,6-7,12-14H,5,8-11,15H2,1-2H3
InChIKeySSHWLEKDEBXNKH-UHFFFAOYSA-N
XLogP3.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione (CID 46950156) is 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione is Cc1cc(C)c2cc3c(nc2c1)OCCN(CCCN1C(=O)c2ccccc2C1=O)C3.
What is the InChIKey of 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione?
The InChIKey is SSHWLEKDEBXNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-12-17(2)21-14-18-15-27(10-11-31-23(18)26-22(21)13-16)8-5-9-28-24(29)19-6-3-4-7-20(19)25(28)30/h3-4,6-7,12-14H,5,8-11,15H2,1-2H3.
What are the key properties of 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione?
2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione has a molecular weight of 415.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinolin-4-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 46950156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).