2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide

C29H29ClN4O3 — CID 10437616

IUPAC2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(Cl)cccc54)CC3)ccc21
InChIInChI=1S/C29H29ClN4O3/c1-2-33-25-8-4-3-6-21(25)22-16-19(10-11-26(22)33)31-28(35)17-32-14-12-20(13-15-32)34-27-9-5-7-24(30)23(27)18-37-29(34)36/h3-11,16,20H,2,12-15,17-18H2,1H3,(H,31,35)
InChIKeyIVDLVHMOXUAYGO-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.03
Rot. Bonds5

About 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide

2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide (PubChem CID 10437616) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide
PubChem CID10437616
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(Cl)cccc54)CC3)ccc21
InChIInChI=1S/C29H29ClN4O3/c1-2-33-25-8-4-3-6-21(25)22-16-19(10-11-26(22)33)31-28(35)17-32-14-12-20(13-15-32)34-27-9-5-7-24(30)23(27)18-37-29(34)36/h3-11,16,20H,2,12-15,17-18H2,1H3,(H,31,35)
InChIKeyIVDLVHMOXUAYGO-UHFFFAOYSA-N
XLogP6.03
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
The IUPAC name of 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide (CID 10437616) is 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide is CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(Cl)cccc54)CC3)ccc21.
What is the InChIKey of 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
The InChIKey is IVDLVHMOXUAYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-2-33-25-8-4-3-6-21(25)22-16-19(10-11-26(22)33)31-28(35)17-32-14-12-20(13-15-32)34-27-9-5-7-24(30)23(27)18-37-29(34)36/h3-11,16,20H,2,12-15,17-18H2,1H3,(H,31,35).
What are the key properties of 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide has a molecular weight of 517.03 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide is sourced from PubChem (CID 10437616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).