N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

C20H25FN4O2 — CID 166188850

IUPACN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESCc1[nH]ncc1C1CCN(C(=O)NC2CCCOc3ccc(F)cc32)CC1
InChIInChI=1S/C20H25FN4O2/c1-13-17(12-22-24-13)14-6-8-25(9-7-14)20(26)23-18-3-2-10-27-19-5-4-15(21)11-16(18)19/h4-5,11-12,14,18H,2-3,6-10H2,1H3,(H,22,24)(H,23,26)
InChIKeyDGMLQWCIGUQEQR-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.66
Rot. Bonds2

About N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide (PubChem CID 166188850) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
PubChem CID166188850
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESCc1[nH]ncc1C1CCN(C(=O)NC2CCCOc3ccc(F)cc32)CC1
InChIInChI=1S/C20H25FN4O2/c1-13-17(12-22-24-13)14-6-8-25(9-7-14)20(26)23-18-3-2-10-27-19-5-4-15(21)11-16(18)19/h4-5,11-12,14,18H,2-3,6-10H2,1H3,(H,22,24)(H,23,26)
InChIKeyDGMLQWCIGUQEQR-UHFFFAOYSA-N
XLogP3.66
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide (CID 166188850) is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide is Cc1[nH]ncc1C1CCN(C(=O)NC2CCCOc3ccc(F)cc32)CC1.
What is the InChIKey of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide?
The InChIKey is DGMLQWCIGUQEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-13-17(12-22-24-13)14-6-8-25(9-7-14)20(26)23-18-3-2-10-27-19-5-4-15(21)11-16(18)19/h4-5,11-12,14,18H,2-3,6-10H2,1H3,(H,22,24)(H,23,26).
What are the key properties of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide?
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166188850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).