[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C20H21FN4O2 — CID 131939511

IUPAC[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCN(Cc2cc(F)ccc2-n2cccn2)CC1
InChIInChI=1S/C20H21FN4O2/c21-17-5-6-18(25-10-2-7-22-25)16(14-17)15-23-8-3-9-24(12-11-23)20(26)19-4-1-13-27-19/h1-2,4-7,10,13-14H,3,8-9,11-12,15H2
InChIKeyNRSZSMFKNFGPSK-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.95
Rot. Bonds4

About [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 131939511) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID131939511
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCN(Cc2cc(F)ccc2-n2cccn2)CC1
InChIInChI=1S/C20H21FN4O2/c21-17-5-6-18(25-10-2-7-22-25)16(14-17)15-23-8-3-9-24(12-11-23)20(26)19-4-1-13-27-19/h1-2,4-7,10,13-14H,3,8-9,11-12,15H2
InChIKeyNRSZSMFKNFGPSK-UHFFFAOYSA-N
XLogP2.95
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37375804
[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 131947699
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
furan-2-yl-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155971462
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 24737275
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
1-(furan-2-ylmethyl)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine
CID 135096544
2-[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 45179635
(5-methyl-1H-imidazol-4-yl)-[4-[(2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 134701801
2-[(2R)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 98588112

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 131939511) is [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCCN(Cc2cc(F)ccc2-n2cccn2)CC1.
What is the InChIKey of [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is NRSZSMFKNFGPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-17-5-6-18(25-10-2-7-22-25)16(14-17)15-23-8-3-9-24(12-11-23)20(26)19-4-1-13-27-19/h1-2,4-7,10,13-14H,3,8-9,11-12,15H2.
What are the key properties of [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 368.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 131939511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).