tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate

C31H40N4O4 — CID 86653475

IUPACtert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H40N4O4/c1-8-16-35(17-9-2)29(37)25-18-24-15-14-23(21-10-12-22(13-11-21)28(36)34(6)7)19-26(24)32-27(20-25)33-30(38)39-31(3,4)5/h10-15,18-19H,8-9,16-17,20H2,1-7H3,(H,32,33,38)
InChIKeyWECPZHLDLFTQKB-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate (PubChem CID 86653475) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
PubChem CID86653475
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Nametert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H40N4O4/c1-8-16-35(17-9-2)29(37)25-18-24-15-14-23(21-10-12-22(13-11-21)28(36)34(6)7)19-26(24)32-27(20-25)33-30(38)39-31(3,4)5/h10-15,18-19H,8-9,16-17,20H2,1-7H3,(H,32,33,38)
InChIKeyWECPZHLDLFTQKB-UHFFFAOYSA-N
XLogP6.05
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate (CID 86653475) is tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is WECPZHLDLFTQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-8-16-35(17-9-2)29(37)25-18-24-15-14-23(21-10-12-22(13-11-21)28(36)34(6)7)19-26(24)32-27(20-25)33-30(38)39-31(3,4)5/h10-15,18-19H,8-9,16-17,20H2,1-7H3,(H,32,33,38).
What are the key properties of tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 532.69 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[4-(dimethylcarbamoyl)phenyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 86653475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).