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

C22H26N4O3 — CID 146641535

IUPAC5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one
SMILESCc1nc2c(o1)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)CCC2
InChIInChI=1S/C22H26N4O3/c1-15-23-18-6-4-10-26(22(27)21(18)28-15)14-13-25-11-8-16(9-12-25)20-17-5-2-3-7-19(17)29-24-20/h2-3,5,7,16H,4,6,8-14H2,1H3
InChIKeyMXOYXQGYDUXTOL-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.39
Rot. Bonds4

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

5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one (PubChem CID 146641535) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one
PubChem CID146641535
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one
SMILESCc1nc2c(o1)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)CCC2
InChIInChI=1S/C22H26N4O3/c1-15-23-18-6-4-10-26(22(27)21(18)28-15)14-13-25-11-8-16(9-12-25)20-17-5-2-3-7-19(17)29-24-20/h2-3,5,7,16H,4,6,8-14H2,1H3
InChIKeyMXOYXQGYDUXTOL-UHFFFAOYSA-N
XLogP3.39
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one (CID 146641535) is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one is Cc1nc2c(o1)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)CCC2.
What is the InChIKey of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one?
The InChIKey is MXOYXQGYDUXTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-23-18-6-4-10-26(22(27)21(18)28-15)14-13-25-11-8-16(9-12-25)20-17-5-2-3-7-19(17)29-24-20/h2-3,5,7,16H,4,6,8-14H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one?
5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one has a molecular weight of 394.48 g/mol, XLogP of 3.39, 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]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 146641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).