1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde

C34H38FN3O3 — CID 143974458

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde
SMILESCNCN1CCC2CCCCC2C1.O=Cc1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H16FNO3.C11H22N2/c24-19-6-2-1-5-18(19)14-25-20-7-3-4-8-21(20)28-22(23(25)27)13-16-9-11-17(15-26)12-10-16;1-12-9-13-7-6-10-4-2-3-5-11(10)8-13/h1-13,15H,14H2;10-12H,2-9H2,1H3/b22-13-;
InChIKeyIYJPPQYGXIDCEP-BWLGBDCWSA-N
MW555.69 g/mol
LogP6.28
Rot. Bonds6

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde (PubChem CID 143974458) has the molecular formula C34H38FN3O3 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde
PubChem CID143974458
Molecular FormulaC34H38FN3O3
Molecular Weight555.69 g/mol
Exact Mass555.29
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde
SMILESCNCN1CCC2CCCCC2C1.O=Cc1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H16FNO3.C11H22N2/c24-19-6-2-1-5-18(19)14-25-20-7-3-4-8-21(20)28-22(23(25)27)13-16-9-11-17(15-26)12-10-16;1-12-9-13-7-6-10-4-2-3-5-11(10)8-13/h1-13,15H,14H2;10-12H,2-9H2,1H3/b22-13-;
InChIKeyIYJPPQYGXIDCEP-BWLGBDCWSA-N
XLogP6.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 3494888
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CID 92656998
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 98308503
N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655
4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 45280139
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 92696998
2-ethyl-4-[(2-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278813
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46250600
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide
CID 46373751
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 45107077
2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 4102185

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde (CID 143974458) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde is CNCN1CCC2CCCCC2C1.O=Cc1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde?
The InChIKey is IYJPPQYGXIDCEP-BWLGBDCWSA-N. The full InChI is InChI=1S/C23H16FNO3.C11H22N2/c24-19-6-2-1-5-18(19)14-25-20-7-3-4-8-21(20)28-22(23(25)27)13-16-9-11-17(15-26)12-10-16;1-12-9-13-7-6-10-4-2-3-5-11(10)8-13/h1-13,15H,14H2;10-12H,2-9H2,1H3/b22-13-;.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde has a molecular weight of 555.69 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde is sourced from PubChem (CID 143974458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).