[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

C18H21N5O2 — CID 138384993

IUPAC[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)nn1C
InChIInChI=1S/C18H21N5O2/c1-13-12-15(20-21(13)2)17(24)22-8-5-9-23(11-10-22)18-19-14-6-3-4-7-16(14)25-18/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyMPVHPUGKEXRTRK-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.22
Rot. Bonds2

About [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 138384993) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID138384993
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)nn1C
InChIInChI=1S/C18H21N5O2/c1-13-12-15(20-21(13)2)17(24)22-8-5-9-23(11-10-22)18-19-14-6-3-4-7-16(14)25-18/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyMPVHPUGKEXRTRK-UHFFFAOYSA-N
XLogP2.22
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 138384993) is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)nn1C.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is MPVHPUGKEXRTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-12-15(20-21(13)2)17(24)22-8-5-9-23(11-10-22)18-19-14-6-3-4-7-16(14)25-18/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 138384993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).