4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane

C29H39N3O2 — CID 153342919

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane
SMILESC/C=C\C(=C/C)Nc1ccc2c(c1)C(=O)N(CCCN1CCc3ccccc3C1)CCO2.CC
InChIInChI=1S/C27H33N3O2.C2H6/c1-3-8-23(4-2)28-24-11-12-26-25(19-24)27(31)30(17-18-32-26)15-7-14-29-16-13-21-9-5-6-10-22(21)20-29;1-2/h3-6,8-12,19,28H,7,13-18,20H2,1-2H3;1-2H3/b8-3-,23-4+;
InChIKeyBNXBGUZVYRFOGX-RLISBGNCSA-N
MW461.65 g/mol
LogP5.89
Rot. Bonds7

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane (PubChem CID 153342919) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane
PubChem CID153342919
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane
SMILESC/C=C\C(=C/C)Nc1ccc2c(c1)C(=O)N(CCCN1CCc3ccccc3C1)CCO2.CC
InChIInChI=1S/C27H33N3O2.C2H6/c1-3-8-23(4-2)28-24-11-12-26-25(19-24)27(31)30(17-18-32-26)15-7-14-29-16-13-21-9-5-6-10-22(21)20-29;1-2/h3-6,8-12,19,28H,7,13-18,20H2,1-2H3;1-2H3/b8-3-,23-4+;
InChIKeyBNXBGUZVYRFOGX-RLISBGNCSA-N
XLogP5.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane (CID 153342919) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane is C/C=C\C(=C/C)Nc1ccc2c(c1)C(=O)N(CCCN1CCc3ccccc3C1)CCO2.CC.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane?
The InChIKey is BNXBGUZVYRFOGX-RLISBGNCSA-N. The full InChI is InChI=1S/C27H33N3O2.C2H6/c1-3-8-23(4-2)28-24-11-12-26-25(19-24)27(31)30(17-18-32-26)15-7-14-29-16-13-21-9-5-6-10-22(21)20-29;1-2/h3-6,8-12,19,28H,7,13-18,20H2,1-2H3;1-2H3/b8-3-,23-4+;.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane has a molecular weight of 461.65 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2,3-dihydro-1,4-benzoxazepin-5-one;ethane is sourced from PubChem (CID 153342919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).