N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide

About N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide

N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide (PubChem CID 145434526) has the molecular formula C22H23F4N7O4 and a molecular weight of 525.46 g/mol. Its IUPAC name is N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide.

Molecular Properties

Compound Name	N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide
PubChem CID	145434526
Molecular Formula	C22H23F4N7O4
Molecular Weight	525.46 g/mol
Exact Mass	525.17
IUPAC Name	N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide
SMILES	CN(C=O)CC(F)F.CN1OCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1F)CC3
InChI	InChI=1S/C18H16F2N6O3.C4H7F2NO/c1-24-17(27)16-11-9-25(5-4-13(11)23-26(16)6-7-29-24)18(28)22-14-3-2-12(19)10(8-21)15(14)20;1-7(3-8)2-4(5)6/h2-3H,4-7,9H2,1H3,(H,22,28);3-4H,2H2,1H3
InChIKey	IVXOBEAWNMZLPQ-UHFFFAOYSA-N
XLogP	1.98
TPSA	123.80 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide?

The IUPAC name of N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide (CID 145434526) is N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide.

What is the SMILES notation for N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide?

The canonical SMILES for N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide is CN(C=O)CC(F)F.CN1OCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1F)CC3.

What is the InChIKey of N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide?

The InChIKey is IVXOBEAWNMZLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O3.C4H7F2NO/c1-24-17(27)16-11-9-25(5-4-13(11)23-26(16)6-7-29-24)18(28)22-14-3-2-12(19)10(8-21)15(14)20;1-7(3-8)2-4(5)6/h2-3H,4-7,9H2,1H3,(H,22,28);3-4H,2H2,1H3.

What are the key properties of N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide?

N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide has a molecular weight of 525.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(2,2-difluoroethyl)-N-methylformamide is sourced from PubChem (CID 145434526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).