2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide

C27H19ClFN3O2 — CID 22099850

IUPAC2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cn1)c1c(F)cccc1Cl
InChIInChI=1S/C27H19ClFN3O2/c28-21-9-5-10-22(29)25(21)26(33)31-24-13-12-19(15-30-24)27(34)32-16-20-8-2-1-6-17(20)14-18-7-3-4-11-23(18)32/h1-13,15H,14,16H2,(H,30,31,33)
InChIKeyLODPCKBNZBOAEY-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.88
Rot. Bonds3

About 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide

2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide (PubChem CID 22099850) has the molecular formula C27H19ClFN3O2 and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide
PubChem CID22099850
Molecular FormulaC27H19ClFN3O2
Molecular Weight471.92 g/mol
Exact Mass471.11
IUPAC Name2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cn1)c1c(F)cccc1Cl
InChIInChI=1S/C27H19ClFN3O2/c28-21-9-5-10-22(29)25(21)26(33)31-24-13-12-19(15-30-24)27(34)32-16-20-8-2-1-6-17(20)14-18-7-3-4-11-23(18)32/h1-13,15H,14,16H2,(H,30,31,33)
InChIKeyLODPCKBNZBOAEY-UHFFFAOYSA-N
XLogP5.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide (CID 22099850) is 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide is O=C(Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cn1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide?
The InChIKey is LODPCKBNZBOAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O2/c28-21-9-5-10-22(29)25(21)26(33)31-24-13-12-19(15-30-24)27(34)32-16-20-8-2-1-6-17(20)14-18-7-3-4-11-23(18)32/h1-13,15H,14,16H2,(H,30,31,33).
What are the key properties of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide?
2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide has a molecular weight of 471.92 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-6-fluorobenzamide is sourced from PubChem (CID 22099850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).