benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate

C31H33N3O3 — CID 67087564

IUPACbenzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C31H33N3O3/c1-3-16-34(17-4-2)30(35)27-18-26-15-14-25(19-28(26)33-29(32)20-27)23-10-12-24(13-11-23)31(36)37-21-22-8-6-5-7-9-22/h5-15,18-19H,3-4,16-17,20-21H2,1-2H3,(H2,32,33)
InChIKeyLYPSATDZOXKPHR-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.14
Rot. Bonds9

About benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate

benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate (PubChem CID 67087564) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate
PubChem CID67087564
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Namebenzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C31H33N3O3/c1-3-16-34(17-4-2)30(35)27-18-26-15-14-25(19-28(26)33-29(32)20-27)23-10-12-24(13-11-23)31(36)37-21-22-8-6-5-7-9-22/h5-15,18-19H,3-4,16-17,20-21H2,1-2H3,(H2,32,33)
InChIKeyLYPSATDZOXKPHR-UHFFFAOYSA-N
XLogP6.14
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate?
The IUPAC name of benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate (CID 67087564) is benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate.
What is the SMILES notation for benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate?
The canonical SMILES for benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.
What is the InChIKey of benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate?
The InChIKey is LYPSATDZOXKPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-3-16-34(17-4-2)30(35)27-18-26-15-14-25(19-28(26)33-29(32)20-27)23-10-12-24(13-11-23)31(36)37-21-22-8-6-5-7-9-22/h5-15,18-19H,3-4,16-17,20-21H2,1-2H3,(H2,32,33).
What are the key properties of benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate?
benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate has a molecular weight of 495.62 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoate is sourced from PubChem (CID 67087564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).