7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C24H23N3O3 — CID 26419995

IUPAC7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)ccc2N1
InChIInChI=1S/C24H23N3O3/c28-23-16-30-22-14-18(8-9-21(22)25-23)24(29)27-12-10-26(11-13-27)15-19-6-3-5-17-4-1-2-7-20(17)19/h1-9,14H,10-13,15-16H2,(H,25,28)
InChIKeyBXKYXFPDSHQPLS-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.13
Rot. Bonds3

About 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 26419995) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID26419995
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)ccc2N1
InChIInChI=1S/C24H23N3O3/c28-23-16-30-22-14-18(8-9-21(22)25-23)24(29)27-12-10-26(11-13-27)15-19-6-3-5-17-4-1-2-7-20(17)19/h1-9,14H,10-13,15-16H2,(H,25,28)
InChIKeyBXKYXFPDSHQPLS-UHFFFAOYSA-N
XLogP3.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86903543
2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 37210584
7-[(2R)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94648348
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55447637
5-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 166364848
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 30496869
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082

Frequently Asked Questions

What is the IUPAC name of 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 26419995) is 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)ccc2N1.
What is the InChIKey of 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BXKYXFPDSHQPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-23-16-30-22-14-18(8-9-21(22)25-23)24(29)27-12-10-26(11-13-27)15-19-6-3-5-17-4-1-2-7-20(17)19/h1-9,14H,10-13,15-16H2,(H,25,28).
What are the key properties of 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 401.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 26419995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).