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

C22H27N5O2 — CID 146344034

IUPAC7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one
SMILESCn1cc2c(n1)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)CCC2
InChIInChI=1S/C22H27N5O2/c1-25-15-17-5-4-10-27(22(28)21(17)23-25)14-13-26-11-8-16(9-12-26)20-18-6-2-3-7-19(18)29-24-20/h2-3,6-7,15-16H,4-5,8-14H2,1H3
InChIKeyPDKUWYQYWIUNOG-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.83
Rot. Bonds4

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

7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one (PubChem CID 146344034) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one.

Molecular Properties

Compound Name7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one
PubChem CID146344034
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one
SMILESCn1cc2c(n1)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)CCC2
InChIInChI=1S/C22H27N5O2/c1-25-15-17-5-4-10-27(22(28)21(17)23-25)14-13-26-11-8-16(9-12-26)20-18-6-2-3-7-19(18)29-24-20/h2-3,6-7,15-16H,4-5,8-14H2,1H3
InChIKeyPDKUWYQYWIUNOG-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 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one?
The IUPAC name of 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one (CID 146344034) is 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one.
What is the SMILES notation for 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one?
The canonical SMILES for 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one is Cn1cc2c(n1)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)CCC2.
What is the InChIKey of 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one?
The InChIKey is PDKUWYQYWIUNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-25-15-17-5-4-10-27(22(28)21(17)23-25)14-13-26-11-8-16(9-12-26)20-18-6-2-3-7-19(18)29-24-20/h2-3,6-7,15-16H,4-5,8-14H2,1H3.
What are the key properties of 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one?
7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-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 7-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-c]azepin-8-one is sourced from PubChem (CID 146344034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).