2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

C26H21ClFN3O — CID 2462694

IUPAC2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H21ClFN3O/c27-21-14-18(10-11-22(21)28)29-26(32)25-19-8-4-5-9-23(19)30-24-12-13-31(16-20(24)25)15-17-6-2-1-3-7-17/h1-11,14H,12-13,15-16H2,(H,29,32)
InChIKeyUZRQTWCWUZKFHR-UHFFFAOYSA-N
MW445.93 g/mol
LogP5.84
Rot. Bonds4

About 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (PubChem CID 2462694) has the molecular formula C26H21ClFN3O and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
PubChem CID2462694
Molecular FormulaC26H21ClFN3O
Molecular Weight445.93 g/mol
Exact Mass445.14
IUPAC Name2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H21ClFN3O/c27-21-14-18(10-11-22(21)28)29-26(32)25-19-8-4-5-9-23(19)30-24-12-13-31(16-20(24)25)15-17-6-2-1-3-7-17/h1-11,14H,12-13,15-16H2,(H,29,32)
InChIKeyUZRQTWCWUZKFHR-UHFFFAOYSA-N
XLogP5.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The IUPAC name of 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (CID 2462694) is 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.
What is the SMILES notation for 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The canonical SMILES for 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The InChIKey is UZRQTWCWUZKFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O/c27-21-14-18(10-11-22(21)28)29-26(32)25-19-8-4-5-9-23(19)30-24-12-13-31(16-20(24)25)15-17-6-2-1-3-7-17/h1-11,14H,12-13,15-16H2,(H,29,32).
What are the key properties of 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is sourced from PubChem (CID 2462694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).