5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one

C22H27N5O2 — CID 146343567

IUPAC5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
SMILESCn1ncc2c1CCCN(CCN1CCC(c3noc4ccccc34)CC1)C2=O
InChIInChI=1S/C22H27N5O2/c1-25-19-6-4-10-27(22(28)18(19)15-23-25)14-13-26-11-8-16(9-12-26)21-17-5-2-3-7-20(17)29-24-21/h2-3,5,7,15-16H,4,6,8-14H2,1H3
InChIKeyJUYYLWHRWKUUAY-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.83
Rot. Bonds4

About 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one

5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one (PubChem CID 146343567) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
PubChem CID146343567
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
SMILESCn1ncc2c1CCCN(CCN1CCC(c3noc4ccccc34)CC1)C2=O
InChIInChI=1S/C22H27N5O2/c1-25-19-6-4-10-27(22(28)18(19)15-23-25)14-13-26-11-8-16(9-12-26)21-17-5-2-3-7-20(17)29-24-21/h2-3,5,7,15-16H,4,6,8-14H2,1H3
InChIKeyJUYYLWHRWKUUAY-UHFFFAOYSA-N
XLogP2.83
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one (CID 146343567) is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one is Cn1ncc2c1CCCN(CCN1CCC(c3noc4ccccc34)CC1)C2=O.
What is the InChIKey of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The InChIKey is JUYYLWHRWKUUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-25-19-6-4-10-27(22(28)18(19)15-23-25)14-13-26-11-8-16(9-12-26)21-17-5-2-3-7-20(17)29-24-21/h2-3,5,7,15-16H,4,6,8-14H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 146343567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).