3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C18H25N5O2 — CID 56822586

IUPAC3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C18H25N5O2/c1-14(2)23-10-7-19-16(23)13-21-8-4-9-22(12-11-21)18(25)15-5-3-6-20-17(15)24/h3,5-7,10,14H,4,8-9,11-13H2,1-2H3,(H,20,24)
InChIKeyOQTCCYAFYOTTLT-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.50
Rot. Bonds4

About 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 56822586) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID56822586
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C18H25N5O2/c1-14(2)23-10-7-19-16(23)13-21-8-4-9-22(12-11-21)18(25)15-5-3-6-20-17(15)24/h3,5-7,10,14H,4,8-9,11-13H2,1-2H3,(H,20,24)
InChIKeyOQTCCYAFYOTTLT-UHFFFAOYSA-N
XLogP1.50
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 56822586) is 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is CC(C)n1ccnc1CN1CCCN(C(=O)c2ccc[nH]c2=O)CC1.
What is the InChIKey of 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is OQTCCYAFYOTTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14(2)23-10-7-19-16(23)13-21-8-4-9-22(12-11-21)18(25)15-5-3-6-20-17(15)24/h3,5-7,10,14H,4,8-9,11-13H2,1-2H3,(H,20,24).
What are the key properties of 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 343.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 56822586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).