7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H28ClFN4O3 — CID 58577870

IUPAC7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)CC1
InChIInChI=1S/C28H28ClFN4O3/c1-17-16-34(28(36)32-24-6-5-22(29)14-23(24)30)25-7-3-20(13-26(25)37-17)21-4-8-27(31-15-21)33-11-9-19(10-12-33)18(2)35/h3-8,13-15,17,19H,9-12,16H2,1-2H3,(H,32,36)
InChIKeyOQQXIMILUGKWME-UHFFFAOYSA-N
MW523.01 g/mol
LogP6.17
Rot. Bonds4

About 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577870) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577870
Molecular FormulaC28H28ClFN4O3
Molecular Weight523.01 g/mol
Exact Mass522.18
IUPAC Name7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)CC1
InChIInChI=1S/C28H28ClFN4O3/c1-17-16-34(28(36)32-24-6-5-22(29)14-23(24)30)25-7-3-20(13-26(25)37-17)21-4-8-27(31-15-21)33-11-9-19(10-12-33)18(2)35/h3-8,13-15,17,19H,9-12,16H2,1-2H3,(H,32,36)
InChIKeyOQQXIMILUGKWME-UHFFFAOYSA-N
XLogP6.17
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577870) is 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)C1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)CC1.
What is the InChIKey of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is OQQXIMILUGKWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c1-17-16-34(28(36)32-24-6-5-22(29)14-23(24)30)25-7-3-20(13-26(25)37-17)21-4-8-27(31-15-21)33-11-9-19(10-12-33)18(2)35/h3-8,13-15,17,19H,9-12,16H2,1-2H3,(H,32,36).
What are the key properties of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 523.01 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-N-(4-chloro-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).