7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H29ClFN5O3 — CID 58577905

IUPAC7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(C)=O)CC4)nc3)cc2O1
InChIInChI=1S/C28H29ClFN5O3/c1-3-22-16-35(28(37)33-24-6-5-21(29)13-23(24)30)25-7-4-19(12-26(25)38-22)20-14-31-27(32-15-20)34-10-8-18(9-11-34)17(2)36/h4-7,12-15,18,22H,3,8-11,16H2,1-2H3,(H,33,37)
InChIKeyLDJMTFIPUSXMDI-UHFFFAOYSA-N
MW538.02 g/mol
LogP5.95
Rot. Bonds5

About 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577905) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577905
Molecular FormulaC28H29ClFN5O3
Molecular Weight538.02 g/mol
Exact Mass537.19
IUPAC Name7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(C)=O)CC4)nc3)cc2O1
InChIInChI=1S/C28H29ClFN5O3/c1-3-22-16-35(28(37)33-24-6-5-21(29)13-23(24)30)25-7-4-19(12-26(25)38-22)20-14-31-27(32-15-20)34-10-8-18(9-11-34)17(2)36/h4-7,12-15,18,22H,3,8-11,16H2,1-2H3,(H,33,37)
InChIKeyLDJMTFIPUSXMDI-UHFFFAOYSA-N
XLogP5.95
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577905) is 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(C)=O)CC4)nc3)cc2O1.
What is the InChIKey of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is LDJMTFIPUSXMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-3-22-16-35(28(37)33-24-6-5-21(29)13-23(24)30)25-7-4-19(12-26(25)38-22)20-14-31-27(32-15-20)34-10-8-18(9-11-34)17(2)36/h4-7,12-15,18,22H,3,8-11,16H2,1-2H3,(H,33,37).
What are the key properties of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).