2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde

C30H35F3N4O3 — CID 160867583

IUPAC2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)CCCC4)cc2N=C(N)C1.O=CC(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O/c1-3-13-32(14-4-2)28(34)23-15-21-9-10-22(17-25(21)31-26(29)18-23)27(33)30-24-12-11-19-7-5-6-8-20(19)16-24;3-2(4,5)1-6/h9-12,15-17H,3-8,13-14,18H2,1-2H3,(H2,29,31)(H,30,33);1H
InChIKeySLIFBSLBCDSFDF-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.99
Rot. Bonds7

About 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde

2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 160867583) has the molecular formula C30H35F3N4O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID160867583
Molecular FormulaC30H35F3N4O3
Molecular Weight556.63 g/mol
Exact Mass556.27
IUPAC Name2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)CCCC4)cc2N=C(N)C1.O=CC(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O/c1-3-13-32(14-4-2)28(34)23-15-21-9-10-22(17-25(21)31-26(29)18-23)27(33)30-24-12-11-19-7-5-6-8-20(19)16-24;3-2(4,5)1-6/h9-12,15-17H,3-8,13-14,18H2,1-2H3,(H2,29,31)(H,30,33);1H
InChIKeySLIFBSLBCDSFDF-UHFFFAOYSA-N
XLogP5.99
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138475760
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-4-N-ethyl-4-N-propyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide
CID 167375470
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334
2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
CID 139570143
(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 155426353
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde (CID 160867583) is 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)CCCC4)cc2N=C(N)C1.O=CC(F)(F)F.
What is the InChIKey of 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is SLIFBSLBCDSFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.C2HF3O/c1-3-13-32(14-4-2)28(34)23-15-21-9-10-22(17-25(21)31-26(29)18-23)27(33)30-24-12-11-19-7-5-6-8-20(19)16-24;3-2(4,5)1-6/h9-12,15-17H,3-8,13-14,18H2,1-2H3,(H2,29,31)(H,30,33);1H.
What are the key properties of 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde?
2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 556.63 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160867583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).