7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride

C25H30Cl2N4O4 — CID 171669137

About 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride

7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride (PubChem CID 171669137) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride.

Molecular Properties

• Compound Name: 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride
• PubChem CID: 171669137
• Molecular Formula: C25H30Cl2N4O4
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.16
• IUPAC Name: 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride
• SMILES: Cl.O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)N1CCN(Cc2cccnc2)CC1
• InChI: InChI=1S/C25H29ClN4O4.ClH/c26-20-3-4-22-21(14-20)24(32)30(18-25(34-22)5-12-33-13-6-25)17-23(31)29-10-8-28(9-11-29)16-19-2-1-7-27-15-19;/h1-4,7,14-15H,5-6,8-13,16-18H2;1H
• InChIKey: CQFVALSQYRKPQQ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 75.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride?

The IUPAC name of 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride (CID 171669137) is 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride.

What is the SMILES notation for 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride?

The canonical SMILES for 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride is Cl.O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)N1CCN(Cc2cccnc2)CC1.

What is the InChIKey of 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride?

The InChIKey is CQFVALSQYRKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4.ClH/c26-20-3-4-22-21(14-20)24(32)30(18-25(34-22)5-12-33-13-6-25)17-23(31)29-10-8-28(9-11-29)16-19-2-1-7-27-15-19;/h1-4,7,14-15H,5-6,8-13,16-18H2;1H.

What are the key properties of 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride?

7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride has a molecular weight of 521.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride is sourced from PubChem (CID 171669137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).