3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one

C19H17FN2O — CID 67509946

IUPAC3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
SMILESCC1(C)CNC(=O)c2cc(C#Cc3cccc(F)c3)cnc2C1
InChIInChI=1S/C19H17FN2O/c1-19(2)10-17-16(18(23)22-12-19)9-14(11-21-17)7-6-13-4-3-5-15(20)8-13/h3-5,8-9,11H,10,12H2,1-2H3,(H,22,23)
InChIKeyCBCNDSANPUJPPP-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.93
Rot. Bonds

About 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one

3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one (PubChem CID 67509946) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
PubChem CID67509946
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
SMILESCC1(C)CNC(=O)c2cc(C#Cc3cccc(F)c3)cnc2C1
InChIInChI=1S/C19H17FN2O/c1-19(2)10-17-16(18(23)22-12-19)9-14(11-21-17)7-6-13-4-3-5-15(20)8-13/h3-5,8-9,11H,10,12H2,1-2H3,(H,22,23)
InChIKeyCBCNDSANPUJPPP-UHFFFAOYSA-N
XLogP2.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one (CID 67509946) is 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one is CC1(C)CNC(=O)c2cc(C#Cc3cccc(F)c3)cnc2C1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
The InChIKey is CBCNDSANPUJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-19(2)10-17-16(18(23)22-12-19)9-14(11-21-17)7-6-13-4-3-5-15(20)8-13/h3-5,8-9,11H,10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one has a molecular weight of 308.36 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one is sourced from PubChem (CID 67509946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).