4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide

C25H24N4O3 — CID 143109718

IUPAC4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide
SMILESO=C(NC1=NC=C(c2ccccc2)CC=C1)N1CCC(n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H24N4O3/c30-24(27-23-12-6-9-19(17-26-23)18-7-2-1-3-8-18)28-15-13-20(14-16-28)29-21-10-4-5-11-22(21)32-25(29)31/h1-8,10-12,17,20H,9,13-16H2,(H,26,27,30)
InChIKeyJTCAROUHJHMDAP-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.34
Rot. Bonds2

About 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide

4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide (PubChem CID 143109718) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide
PubChem CID143109718
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide
SMILESO=C(NC1=NC=C(c2ccccc2)CC=C1)N1CCC(n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H24N4O3/c30-24(27-23-12-6-9-19(17-26-23)18-7-2-1-3-8-18)28-15-13-20(14-16-28)29-21-10-4-5-11-22(21)32-25(29)31/h1-8,10-12,17,20H,9,13-16H2,(H,26,27,30)
InChIKeyJTCAROUHJHMDAP-UHFFFAOYSA-N
XLogP4.34
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide (CID 143109718) is 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide is O=C(NC1=NC=C(c2ccccc2)CC=C1)N1CCC(n2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide?
The InChIKey is JTCAROUHJHMDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-24(27-23-12-6-9-19(17-26-23)18-7-2-1-3-8-18)28-15-13-20(14-16-28)29-21-10-4-5-11-22(21)32-25(29)31/h1-8,10-12,17,20H,9,13-16H2,(H,26,27,30).
What are the key properties of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide?
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenyl-4H-azepin-7-yl)piperidine-1-carboxamide is sourced from PubChem (CID 143109718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).