N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

C23H25N3 — CID 118736629

IUPACN,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESc1ccc(CNc2nc(Cc3ccccc3)cc3c2CCNCC3)cc1
InChIInChI=1S/C23H25N3/c1-3-7-18(8-4-1)15-21-16-20-11-13-24-14-12-22(20)23(26-21)25-17-19-9-5-2-6-10-19/h1-10,16,24H,11-15,17H2,(H,25,26)
InChIKeyQQMIHTAMSXWKTQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.97
Rot. Bonds5

About N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (PubChem CID 118736629) has the molecular formula C23H25N3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.

Molecular Properties

Compound NameN,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
PubChem CID118736629
Molecular FormulaC23H25N3
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC NameN,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESc1ccc(CNc2nc(Cc3ccccc3)cc3c2CCNCC3)cc1
InChIInChI=1S/C23H25N3/c1-3-7-18(8-4-1)15-21-16-20-11-13-24-14-12-22(20)23(26-21)25-17-19-9-5-2-6-10-19/h1-10,16,24H,11-15,17H2,(H,25,26)
InChIKeyQQMIHTAMSXWKTQ-UHFFFAOYSA-N
XLogP3.97
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The IUPAC name of N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (CID 118736629) is N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.
What is the SMILES notation for N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The canonical SMILES for N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is c1ccc(CNc2nc(Cc3ccccc3)cc3c2CCNCC3)cc1.
What is the InChIKey of N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The InChIKey is QQMIHTAMSXWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3/c1-3-7-18(8-4-1)15-21-16-20-11-13-24-14-12-22(20)23(26-21)25-17-19-9-5-2-6-10-19/h1-10,16,24H,11-15,17H2,(H,25,26).
What are the key properties of N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine has a molecular weight of 343.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dibenzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is sourced from PubChem (CID 118736629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).