2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one

C22H24N4O2 — CID 25000721

IUPAC2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(-c3cccnc3N3CCN(CC4CC4)CC3)oc(=O)c12
InChIInChI=1S/C22H24N4O2/c1-15-4-2-6-18-19(15)22(27)28-21(24-18)17-5-3-9-23-20(17)26-12-10-25(11-13-26)14-16-7-8-16/h2-6,9,16H,7-8,10-14H2,1H3
InChIKeyAIWSGYCZWKQKGE-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.09
Rot. Bonds4

About 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one

2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one (PubChem CID 25000721) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
PubChem CID25000721
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(-c3cccnc3N3CCN(CC4CC4)CC3)oc(=O)c12
InChIInChI=1S/C22H24N4O2/c1-15-4-2-6-18-19(15)22(27)28-21(24-18)17-5-3-9-23-20(17)26-12-10-25(11-13-26)14-16-7-8-16/h2-6,9,16H,7-8,10-14H2,1H3
InChIKeyAIWSGYCZWKQKGE-UHFFFAOYSA-N
XLogP3.09
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one (CID 25000721) is 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one is Cc1cccc2nc(-c3cccnc3N3CCN(CC4CC4)CC3)oc(=O)c12.
What is the InChIKey of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
The InChIKey is AIWSGYCZWKQKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-4-2-6-18-19(15)22(27)28-21(24-18)17-5-3-9-23-20(17)26-12-10-25(11-13-26)14-16-7-8-16/h2-6,9,16H,7-8,10-14H2,1H3.
What are the key properties of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 376.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 25000721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).