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

C27H27ClFN5O3 — CID 58577894

IUPAC7-[2-(3-acetylpyrrolidin-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)C4)nc3)cc2O1
InChIInChI=1S/C27H27ClFN5O3/c1-3-21-15-34(27(36)32-23-6-5-20(28)11-22(23)29)24-7-4-17(10-25(24)37-21)19-12-30-26(31-13-19)33-9-8-18(14-33)16(2)35/h4-7,10-13,18,21H,3,8-9,14-15H2,1-2H3,(H,32,36)
InChIKeyHDAOSVOYKTXFAY-UHFFFAOYSA-N
MW524.00 g/mol
LogP5.56
Rot. Bonds5

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

7-[2-(3-acetylpyrrolidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577894) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 7-[2-(3-acetylpyrrolidin-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-(3-acetylpyrrolidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577894
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name7-[2-(3-acetylpyrrolidin-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)C4)nc3)cc2O1
InChIInChI=1S/C27H27ClFN5O3/c1-3-21-15-34(27(36)32-23-6-5-20(28)11-22(23)29)24-7-4-17(10-25(24)37-21)19-12-30-26(31-13-19)33-9-8-18(14-33)16(2)35/h4-7,10-13,18,21H,3,8-9,14-15H2,1-2H3,(H,32,36)
InChIKeyHDAOSVOYKTXFAY-UHFFFAOYSA-N
XLogP5.56
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-acetylpyrrolidin-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-(3-acetylpyrrolidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577894) is 7-[2-(3-acetylpyrrolidin-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-(3-acetylpyrrolidin-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-(3-acetylpyrrolidin-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)C4)nc3)cc2O1.
What is the InChIKey of 7-[2-(3-acetylpyrrolidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is HDAOSVOYKTXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-3-21-15-34(27(36)32-23-6-5-20(28)11-22(23)29)24-7-4-17(10-25(24)37-21)19-12-30-26(31-13-19)33-9-8-18(14-33)16(2)35/h4-7,10-13,18,21H,3,8-9,14-15H2,1-2H3,(H,32,36).
What are the key properties of 7-[2-(3-acetylpyrrolidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[2-(3-acetylpyrrolidin-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 524.00 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-acetylpyrrolidin-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 58577894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).