7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one

C30H37N5O — CID 166971584

IUPAC7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one
SMILESC=C(C1=Cc2ccc(-c3ccc4c(=O)n(CC(C)C)cnc4c3)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C30H37N5O/c1-6-12-34(13-7-2)21(5)25-14-24-9-8-22(15-27(24)33-29(31)17-25)23-10-11-26-28(16-23)32-19-35(30(26)36)18-20(3)4/h8-11,14-16,19-20H,5-7,12-13,17-18H2,1-4H3,(H2,31,33)
InChIKeyIOMYNIZSLOIKJK-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.13
Rot. Bonds9

About 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one

7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 166971584) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID166971584
Molecular FormulaC30H37N5O
Molecular Weight483.66 g/mol
Exact Mass483.30
IUPAC Name7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one
SMILESC=C(C1=Cc2ccc(-c3ccc4c(=O)n(CC(C)C)cnc4c3)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C30H37N5O/c1-6-12-34(13-7-2)21(5)25-14-24-9-8-22(15-27(24)33-29(31)17-25)23-10-11-26-28(16-23)32-19-35(30(26)36)18-20(3)4/h8-11,14-16,19-20H,5-7,12-13,17-18H2,1-4H3,(H2,31,33)
InChIKeyIOMYNIZSLOIKJK-UHFFFAOYSA-N
XLogP6.13
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one with MolForge

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Related Compounds

4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
CID 131968939
2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463967
8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine
CID 142606449
[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid
CID 138464412
2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464265
2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464288
2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463851
2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138656414
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138656114
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464347

Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one (CID 166971584) is 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one is C=C(C1=Cc2ccc(-c3ccc4c(=O)n(CC(C)C)cnc4c3)cc2N=C(N)C1)N(CCC)CCC.
What is the InChIKey of 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is IOMYNIZSLOIKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O/c1-6-12-34(13-7-2)21(5)25-14-24-9-8-22(15-27(24)33-29(31)17-25)23-10-11-26-28(16-23)32-19-35(30(26)36)18-20(3)4/h8-11,14-16,19-20H,5-7,12-13,17-18H2,1-4H3,(H2,31,33).
What are the key properties of 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one?
7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 483.66 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 166971584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).