2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine

C21H18N2 — CID 91270990

IUPAC2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine
SMILESC1=Cc2ccccc2NC(CC2=CC=Cc3ccccc3N2)=C1
InChIInChI=1S/C21H18N2/c1-3-13-20-16(7-1)9-5-11-18(22-20)15-19-12-6-10-17-8-2-4-14-21(17)23-19/h1-14,22-23H,15H2
InChIKeyMSORMFDEOYYNGQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.42
Rot. Bonds2

About 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine

2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine (PubChem CID 91270990) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine.

Molecular Properties

Compound Name2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine
PubChem CID91270990
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine
SMILESC1=Cc2ccccc2NC(CC2=CC=Cc3ccccc3N2)=C1
InChIInChI=1S/C21H18N2/c1-3-13-20-16(7-1)9-5-11-18(22-20)15-19-12-6-10-17-8-2-4-14-21(17)23-19/h1-14,22-23H,15H2
InChIKeyMSORMFDEOYYNGQ-UHFFFAOYSA-N
XLogP5.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylsulfanyl-1H-1-benzazepine
CID 70427825
3-methyl-1H-1-benzazocin-2-one
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CID 162286112
1H-1,2-benzodiazepine;gold
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1H-1-benzazepine-2,3-diol;hydrobromide
CID 70528531
8,11-dihydro-7H-benzo[b][1]benzazepine
CID 15390653
1H-3,1-benzoxazepin-2-one
CID 154047392
2-chloro-11H-benzo[b][1]benzazepine
CID 614921
11H-benzo[b][1]benzazepine-2-carboxylic acid
CID 71045756
1H-1,2-benzodiazepine;methylcarbamic acid
CID 174471734
11H-pyrido[3,2-b][1]benzazepine
CID 69308854
1H-1-benzazepin-3-amine
CID 57309467

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine?
The IUPAC name of 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine (CID 91270990) is 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine.
What is the SMILES notation for 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine?
The canonical SMILES for 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine is C1=Cc2ccccc2NC(CC2=CC=Cc3ccccc3N2)=C1.
What is the InChIKey of 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine?
The InChIKey is MSORMFDEOYYNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c1-3-13-20-16(7-1)9-5-11-18(22-20)15-19-12-6-10-17-8-2-4-14-21(17)23-19/h1-14,22-23H,15H2.
What are the key properties of 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine?
2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine has a molecular weight of 298.39 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1-benzazepin-2-ylmethyl)-1H-1-benzazepine is sourced from PubChem (CID 91270990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).