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

C27H19ClFN3O2 — CID 22099728

IUPAC2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cn1)c1cc(F)ccc1Cl
InChIInChI=1S/C27H19ClFN3O2/c28-23-11-10-21(29)14-22(23)26(33)31-25-12-9-19(15-30-25)27(34)32-16-20-7-2-1-5-17(20)13-18-6-3-4-8-24(18)32/h1-12,14-15H,13,16H2,(H,30,31,33)
InChIKeyZXQQVMDYBBOEMT-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]-5-fluorobenzamide

2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide (PubChem CID 22099728) 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]-5-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide
PubChem CID22099728
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]-5-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cn1)c1cc(F)ccc1Cl
InChIInChI=1S/C27H19ClFN3O2/c28-23-11-10-21(29)14-22(23)26(33)31-25-12-9-19(15-30-25)27(34)32-16-20-7-2-1-5-17(20)13-18-6-3-4-8-24(18)32/h1-12,14-15H,13,16H2,(H,30,31,33)
InChIKeyZXQQVMDYBBOEMT-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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Related Compounds

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CID 470748
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CID 470756
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CID 470757
CID 470757
CID 9954905
CID 9954905
CID 50942314
CID 50942314
CID 9959749
CID 9959749
CID 10137016
CID 10137016
CID 10205659
CID 10205659
CID 10297977
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CID 11503981
CID 11503981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide (CID 22099728) is 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide is O=C(Nc1ccc(C(=O)N2Cc3ccccc3Cc3ccccc32)cn1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide?
The InChIKey is ZXQQVMDYBBOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O2/c28-23-11-10-21(29)14-22(23)26(33)31-25-12-9-19(15-30-25)27(34)32-16-20-7-2-1-5-17(20)13-18-6-3-4-8-24(18)32/h1-12,14-15H,13,16H2,(H,30,31,33).
What are the key properties of 2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-fluorobenzamide?
2-chloro-N-[5-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-2-pyridinyl]-5-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]-5-fluorobenzamide is sourced from PubChem (CID 22099728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).