N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide

C30H30N8O3 — CID 22369592

IUPACN,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H30N8O3/c1-3-37(4-2)27(39)19-38-26-13-9-8-12-23(26)24(20-10-6-5-7-11-20)18-25(29(38)40)32-30(41)31-22-16-14-21(15-17-22)28-33-35-36-34-28/h5-18,25H,3-4,19H2,1-2H3,(H2,31,32,41)(H,33,34,35,36)
InChIKeyHAQRAQKTLKNSQS-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.70
Rot. Bonds8

About N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide

N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide (PubChem CID 22369592) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide
PubChem CID22369592
Molecular FormulaC30H30N8O3
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC NameN,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H30N8O3/c1-3-37(4-2)27(39)19-38-26-13-9-8-12-23(26)24(20-10-6-5-7-11-20)18-25(29(38)40)32-30(41)31-22-16-14-21(15-17-22)28-33-35-36-34-28/h5-18,25H,3-4,19H2,1-2H3,(H2,31,32,41)(H,33,34,35,36)
InChIKeyHAQRAQKTLKNSQS-UHFFFAOYSA-N
XLogP3.70
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate
CID 22369581
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 10411553
1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 57002552
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 70238056
N-(4-phenylphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 25487596
ethyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 10435698
1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 23277483
2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-ethyl-N-phenylacetamide
CID 10530646
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176508
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 67881714
4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10841357

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide (CID 22369592) is N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide is CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)C=C(c2ccccc2)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is HAQRAQKTLKNSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3/c1-3-37(4-2)27(39)19-38-26-13-9-8-12-23(26)24(20-10-6-5-7-11-20)18-25(29(38)40)32-30(41)31-22-16-14-21(15-17-22)28-33-35-36-34-28/h5-18,25H,3-4,19H2,1-2H3,(H2,31,32,41)(H,33,34,35,36).
What are the key properties of N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide?
N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 550.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 22369592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).