[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C19H24N4O2 — CID 95321755

IUPAC[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)cn1
InChIInChI=1S/C19H24N4O2/c1-21-13-15(12-20-21)14-22-7-4-8-23(10-9-22)19(24)18-11-16-5-2-3-6-17(16)25-18/h2-3,5-6,12-13,18H,4,7-11,14H2,1H3/t18-/m0/s1
InChIKeyLZWLIHVUAJGBRB-SFHVURJKSA-N
MW340.43 g/mol
LogP1.46
Rot. Bonds3

About [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95321755) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID95321755
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)cn1
InChIInChI=1S/C19H24N4O2/c1-21-13-15(12-20-21)14-22-7-4-8-23(10-9-22)19(24)18-11-16-5-2-3-6-17(16)25-18/h2-3,5-6,12-13,18H,4,7-11,14H2,1H3/t18-/m0/s1
InChIKeyLZWLIHVUAJGBRB-SFHVURJKSA-N
XLogP1.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 46422144
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[4-(5-aminopentyl)piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 168813718
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
5-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 91793828
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
1-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496718
(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 95321755) is [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cn1cc(CN2CCCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)cn1.
What is the InChIKey of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LZWLIHVUAJGBRB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-13-15(12-20-21)14-22-7-4-8-23(10-9-22)19(24)18-11-16-5-2-3-6-17(16)25-18/h2-3,5-6,12-13,18H,4,7-11,14H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95321755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).