N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide

C20H25FN4O2 — CID 167800995

IUPACN-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
SMILESCn1cc(C2CCCCN2C(=O)NC2CCCOc3cc(F)ccc32)cn1
InChIInChI=1S/C20H25FN4O2/c1-24-13-14(12-22-24)18-6-2-3-9-25(18)20(26)23-17-5-4-10-27-19-11-15(21)7-8-16(17)19/h7-8,11-13,17-18H,2-6,9-10H2,1H3,(H,23,26)
InChIKeyJISSMJKSOSPRTR-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.71
Rot. Bonds2

About N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide

N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide (PubChem CID 167800995) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
PubChem CID167800995
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC NameN-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
SMILESCn1cc(C2CCCCN2C(=O)NC2CCCOc3cc(F)ccc32)cn1
InChIInChI=1S/C20H25FN4O2/c1-24-13-14(12-22-24)18-6-2-3-9-25(18)20(26)23-17-5-4-10-27-19-11-15(21)7-8-16(17)19/h7-8,11-13,17-18H,2-6,9-10H2,1H3,(H,23,26)
InChIKeyJISSMJKSOSPRTR-UHFFFAOYSA-N
XLogP3.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

(2R)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606343
N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 97339035
[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 129428018
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
CID 97259669
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 51587969
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
(2R)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 99777080
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 97338167
(7-fluoro-2-methylquinolin-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 56825019
N-(3-fluoro-5-morpholin-4-ylphenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 126768067

Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide (CID 167800995) is N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide is Cn1cc(C2CCCCN2C(=O)NC2CCCOc3cc(F)ccc32)cn1.
What is the InChIKey of N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
The InChIKey is JISSMJKSOSPRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-24-13-14(12-22-24)18-6-2-3-9-25(18)20(26)23-17-5-4-10-27-19-11-15(21)7-8-16(17)19/h7-8,11-13,17-18H,2-6,9-10H2,1H3,(H,23,26).
What are the key properties of N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 167800995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).