6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

C23H25N5O2 — CID 10341129

IUPAC6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C23H25N5O2/c1-16-24-14-18-19(25-16)3-2-4-21(18)28-11-9-27(10-12-28)8-7-17-5-6-22-20(13-17)26-23(29)15-30-22/h2-6,13-14H,7-12,15H2,1H3,(H,26,29)
InChIKeyMFXBZHUMNFXYOS-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.63
Rot. Bonds4

About 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10341129) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10341129
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C23H25N5O2/c1-16-24-14-18-19(25-16)3-2-4-21(18)28-11-9-27(10-12-28)8-7-17-5-6-22-20(13-17)26-23(29)15-30-22/h2-6,13-14H,7-12,15H2,1H3,(H,26,29)
InChIKeyMFXBZHUMNFXYOS-UHFFFAOYSA-N
XLogP2.63
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10341129) is 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MFXBZHUMNFXYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16-24-14-18-19(25-16)3-2-4-21(18)28-11-9-27(10-12-28)8-7-17-5-6-22-20(13-17)26-23(29)15-30-22/h2-6,13-14H,7-12,15H2,1H3,(H,26,29).
What are the key properties of 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 403.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10341129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).