2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

C23H32N4O3 — CID 86898575

IUPAC2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCCn1cc(CN2CCCN(C(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)CC2)cn1
InChIInChI=1S/C23H32N4O3/c1-5-27-15-17(13-24-27)14-25-7-6-8-26(10-9-25)22(29)21-16(2)20-18(28)11-23(3,4)12-19(20)30-21/h13,15H,5-12,14H2,1-4H3
InChIKeyWYZZYAFANKAACA-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.31
Rot. Bonds4

About 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 86898575) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID86898575
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCCn1cc(CN2CCCN(C(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)CC2)cn1
InChIInChI=1S/C23H32N4O3/c1-5-27-15-17(13-24-27)14-25-7-6-8-26(10-9-25)22(29)21-16(2)20-18(28)11-23(3,4)12-19(20)30-21/h13,15H,5-12,14H2,1-4H3
InChIKeyWYZZYAFANKAACA-UHFFFAOYSA-N
XLogP3.31
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 55771774
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 56521144
3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 87000693
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 55776017
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905577
2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86946873
6-cyclopropyl-4-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 127901437
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86823748
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120989200
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 86898575) is 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is CCn1cc(CN2CCCN(C(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)CC2)cn1.
What is the InChIKey of 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is WYZZYAFANKAACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-27-15-17(13-24-27)14-25-7-6-8-26(10-9-25)22(29)21-16(2)20-18(28)11-23(3,4)12-19(20)30-21/h13,15H,5-12,14H2,1-4H3.
What are the key properties of 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 412.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 86898575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).