(4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide

C20H17ClFN5O4 — CID 127050067

IUPAC(4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIInChI=1S/C20H17ClFN5O4/c1-9-17(27-20(29)31-9)19(28)26-15-6-11-14(7-16(15)30-2)23-8-24-18(11)25-10-3-4-13(22)12(21)5-10/h3-9,17H,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t9-,17+/m1/s1
InChIKeyJPUWTGYAJVCPPC-XLFHBGCDSA-N
MW445.84 g/mol
LogP3.61
Rot. Bonds5

About (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide

(4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 127050067) has the molecular formula C20H17ClFN5O4 and a molecular weight of 445.84 g/mol. Its IUPAC name is (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID127050067
Molecular FormulaC20H17ClFN5O4
Molecular Weight445.84 g/mol
Exact Mass445.10
IUPAC Name(4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIInChI=1S/C20H17ClFN5O4/c1-9-17(27-20(29)31-9)19(28)26-15-6-11-14(7-16(15)30-2)23-8-24-18(11)25-10-3-4-13(22)12(21)5-10/h3-9,17H,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t9-,17+/m1/s1
InChIKeyJPUWTGYAJVCPPC-XLFHBGCDSA-N
XLogP3.61
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide (CID 127050067) is (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C.
What is the InChIKey of (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is JPUWTGYAJVCPPC-XLFHBGCDSA-N. The full InChI is InChI=1S/C20H17ClFN5O4/c1-9-17(27-20(29)31-9)19(28)26-15-6-11-14(7-16(15)30-2)23-8-24-18(11)25-10-3-4-13(22)12(21)5-10/h3-9,17H,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t9-,17+/m1/s1.
What are the key properties of (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 445.84 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 127050067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).