6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C25H29N3O3 — CID 158009004

IUPAC6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCN(c4ccc(CC(=O)C5CC5)cc4)CC3)cc2NC1=O
InChIInChI=1S/C25H29N3O3/c1-17-25(30)26-22-14-19(4-9-24(22)31-17)16-27-10-12-28(13-11-27)21-7-2-18(3-8-21)15-23(29)20-5-6-20/h2-4,7-9,14,17,20H,5-6,10-13,15-16H2,1H3,(H,26,30)
InChIKeyFEQNILRMYYZONJ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.25
Rot. Bonds6

About 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 158009004) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID158009004
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCN(c4ccc(CC(=O)C5CC5)cc4)CC3)cc2NC1=O
InChIInChI=1S/C25H29N3O3/c1-17-25(30)26-22-14-19(4-9-24(22)31-17)16-27-10-12-28(13-11-27)21-7-2-18(3-8-21)15-23(29)20-5-6-20/h2-4,7-9,14,17,20H,5-6,10-13,15-16H2,1H3,(H,26,30)
InChIKeyFEQNILRMYYZONJ-UHFFFAOYSA-N
XLogP3.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 158009004) is 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CN3CCN(c4ccc(CC(=O)C5CC5)cc4)CC3)cc2NC1=O.
What is the InChIKey of 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FEQNILRMYYZONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-25(30)26-22-14-19(4-9-24(22)31-17)16-27-10-12-28(13-11-27)21-7-2-18(3-8-21)15-23(29)20-5-6-20/h2-4,7-9,14,17,20H,5-6,10-13,15-16H2,1H3,(H,26,30).
What are the key properties of 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 419.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 158009004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).