N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C26H23BrN2O2 — CID 23044785

IUPACN-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCc1c(Br)c(=O)c(C(=O)Nc2c3ccccc3cc3ccccc23)c2n1CCCCC2
InChIInChI=1S/C26H23BrN2O2/c1-16-23(27)25(30)22(21-13-3-2-8-14-29(16)21)26(31)28-24-19-11-6-4-9-17(19)15-18-10-5-7-12-20(18)24/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,28,31)
InChIKeyPUVBMJFQNOCXFL-UHFFFAOYSA-N
MW475.39 g/mol
LogP6.20
Rot. Bonds2

About N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 23044785) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID23044785
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC NameN-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCc1c(Br)c(=O)c(C(=O)Nc2c3ccccc3cc3ccccc23)c2n1CCCCC2
InChIInChI=1S/C26H23BrN2O2/c1-16-23(27)25(30)22(21-13-3-2-8-14-29(16)21)26(31)28-24-19-11-6-4-9-17(19)15-18-10-5-7-12-20(18)24/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,28,31)
InChIKeyPUVBMJFQNOCXFL-UHFFFAOYSA-N
XLogP6.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 23044785) is N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is Cc1c(Br)c(=O)c(C(=O)Nc2c3ccccc3cc3ccccc23)c2n1CCCCC2.
What is the InChIKey of N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is PUVBMJFQNOCXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-16-23(27)25(30)22(21-13-3-2-8-14-29(16)21)26(31)28-24-19-11-6-4-9-17(19)15-18-10-5-7-12-20(18)24/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,28,31).
What are the key properties of N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 23044785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).