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

C19H15ClFN5O4 — CID 74223816

IUPAC(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIInChI=1S/C19H15ClFN5O4/c1-29-16-6-13-10(5-14(16)25-18(27)15-7-30-19(28)26-15)17(23-8-22-13)24-9-2-3-12(21)11(20)4-9/h2-6,8,15H,7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24)/t15-/m0/s1
InChIKeyDJAUDRYHVNOPNC-HNNXBMFYSA-N
MW431.81 g/mol
LogP3.22
Rot. Bonds5

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

(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 74223816) has the molecular formula C19H15ClFN5O4 and a molecular weight of 431.81 g/mol. Its IUPAC name is (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID74223816
Molecular FormulaC19H15ClFN5O4
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIInChI=1S/C19H15ClFN5O4/c1-29-16-6-13-10(5-14(16)25-18(27)15-7-30-19(28)26-15)17(23-8-22-13)24-9-2-3-12(21)11(20)4-9/h2-6,8,15H,7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24)/t15-/m0/s1
InChIKeyDJAUDRYHVNOPNC-HNNXBMFYSA-N
XLogP3.22
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 74223816) is (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1.
What is the InChIKey of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is DJAUDRYHVNOPNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15ClFN5O4/c1-29-16-6-13-10(5-14(16)25-18(27)15-7-30-19(28)26-15)17(23-8-22-13)24-9-2-3-12(21)11(20)4-9/h2-6,8,15H,7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24)/t15-/m0/s1.
What are the key properties of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 431.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 74223816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).