2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride

C29H30Cl2N4O3 — CID 10257064

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride
SMILESCCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)ccc21.Cl
InChIInChI=1S/C29H29ClN4O3.ClH/c1-2-33-26-6-4-3-5-23(26)24-16-21(8-10-27(24)33)31-28(35)17-32-13-11-22(12-14-32)34-25-9-7-20(30)15-19(25)18-37-29(34)36;/h3-10,15-16,22H,2,11-14,17-18H2,1H3,(H,31,35);1H
InChIKeyYENNVWYWQWAWRJ-UHFFFAOYSA-N
MW553.49 g/mol
LogP6.45
Rot. Bonds5

About 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride (PubChem CID 10257064) has the molecular formula C29H30Cl2N4O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride
PubChem CID10257064
Molecular FormulaC29H30Cl2N4O3
Molecular Weight553.49 g/mol
Exact Mass552.17
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride
SMILESCCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)ccc21.Cl
InChIInChI=1S/C29H29ClN4O3.ClH/c1-2-33-26-6-4-3-5-23(26)24-16-21(8-10-27(24)33)31-28(35)17-32-13-11-22(12-14-32)34-25-9-7-20(30)15-19(25)18-37-29(34)36;/h3-10,15-16,22H,2,11-14,17-18H2,1H3,(H,31,35);1H
InChIKeyYENNVWYWQWAWRJ-UHFFFAOYSA-N
XLogP6.45
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride (CID 10257064) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride is CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)ccc21.Cl.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride?
The InChIKey is YENNVWYWQWAWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3.ClH/c1-2-33-26-6-4-3-5-23(26)24-16-21(8-10-27(24)33)31-28(35)17-32-13-11-22(12-14-32)34-25-9-7-20(30)15-19(25)18-37-29(34)36;/h3-10,15-16,22H,2,11-14,17-18H2,1H3,(H,31,35);1H.
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride has a molecular weight of 553.49 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 10257064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).