4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one

C19H23ClN4O3 — CID 154563403

IUPAC4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CC2CCCN(c3nc4ccc(Cl)cc4o3)C2)CCCN1
InChIInChI=1S/C19H23ClN4O3/c20-14-4-5-15-16(10-14)27-19(22-15)24-7-1-3-13(11-24)9-18(26)23-8-2-6-21-17(25)12-23/h4-5,10,13H,1-3,6-9,11-12H2,(H,21,25)
InChIKeySIPNFFOXHOXTMB-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.44
Rot. Bonds3

About 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one

4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one (PubChem CID 154563403) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one
PubChem CID154563403
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CC2CCCN(c3nc4ccc(Cl)cc4o3)C2)CCCN1
InChIInChI=1S/C19H23ClN4O3/c20-14-4-5-15-16(10-14)27-19(22-15)24-7-1-3-13(11-24)9-18(26)23-8-2-6-21-17(25)12-23/h4-5,10,13H,1-3,6-9,11-12H2,(H,21,25)
InChIKeySIPNFFOXHOXTMB-UHFFFAOYSA-N
XLogP2.44
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one (CID 154563403) is 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one is O=C1CN(C(=O)CC2CCCN(c3nc4ccc(Cl)cc4o3)C2)CCCN1.
What is the InChIKey of 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one?
The InChIKey is SIPNFFOXHOXTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c20-14-4-5-15-16(10-14)27-19(22-15)24-7-1-3-13(11-24)9-18(26)23-8-2-6-21-17(25)12-23/h4-5,10,13H,1-3,6-9,11-12H2,(H,21,25).
What are the key properties of 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one?
4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one has a molecular weight of 390.87 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 154563403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).