7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C21H24N2O3 — CID 126779369

IUPAC7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc2c(c1)C(Nc1ccc3c(c1)CCCC(=O)N3)CCCO2
InChIInChI=1S/C21H24N2O3/c1-25-16-8-10-20-17(13-16)19(5-3-11-26-20)22-15-7-9-18-14(12-15)4-2-6-21(24)23-18/h7-10,12-13,19,22H,2-6,11H2,1H3,(H,23,24)
InChIKeySIGDJYGGGGNNNA-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.30
Rot. Bonds3

About 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 126779369) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID126779369
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc2c(c1)C(Nc1ccc3c(c1)CCCC(=O)N3)CCCO2
InChIInChI=1S/C21H24N2O3/c1-25-16-8-10-20-17(13-16)19(5-3-11-26-20)22-15-7-9-18-14(12-15)4-2-6-21(24)23-18/h7-10,12-13,19,22H,2-6,11H2,1H3,(H,23,24)
InChIKeySIGDJYGGGGNNNA-UHFFFAOYSA-N
XLogP4.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 126779369) is 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc2c(c1)C(Nc1ccc3c(c1)CCCC(=O)N3)CCCO2.
What is the InChIKey of 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is SIGDJYGGGGNNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-16-8-10-20-17(13-16)19(5-3-11-26-20)22-15-7-9-18-14(12-15)4-2-6-21(24)23-18/h7-10,12-13,19,22H,2-6,11H2,1H3,(H,23,24).
What are the key properties of 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 352.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 126779369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).