2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide

C24H27FN4O2 — CID 45167443

IUPAC2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C24H27FN4O2/c1-3-29-21(14-17(2)27-29)24(30)26-12-13-28-15-18-8-4-7-11-22(18)31-23(16-28)19-9-5-6-10-20(19)25/h4-11,14,23H,3,12-13,15-16H2,1-2H3,(H,26,30)
InChIKeyUREQVZOLARBHNV-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.72
Rot. Bonds6

About 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide

2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide (PubChem CID 45167443) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
PubChem CID45167443
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C24H27FN4O2/c1-3-29-21(14-17(2)27-29)24(30)26-12-13-28-15-18-8-4-7-11-22(18)31-23(16-28)19-9-5-6-10-20(19)25/h4-11,14,23H,3,12-13,15-16H2,1-2H3,(H,26,30)
InChIKeyUREQVZOLARBHNV-UHFFFAOYSA-N
XLogP3.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide (CID 45167443) is 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NCCN1Cc2ccccc2OC(c2ccccc2F)C1.
What is the InChIKey of 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is UREQVZOLARBHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-3-29-21(14-17(2)27-29)24(30)26-12-13-28-15-18-8-4-7-11-22(18)31-23(16-28)19-9-5-6-10-20(19)25/h4-11,14,23H,3,12-13,15-16H2,1-2H3,(H,26,30).
What are the key properties of 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide?
2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45167443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).