(3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

C27H26FN5O3 — CID 170382545

IUPAC(3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)N2OCC[C@@H]2c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1C
InChIInChI=1S/C27H26FN5O3/c1-16-13-19(28)23(31-27(35)33-24(11-12-36-33)18-7-5-4-6-8-18)14-22(16)30-20-9-10-21-25(17(20)2)26(34)32(3)15-29-21/h4-10,13-15,24,30H,11-12H2,1-3H3,(H,31,35)/t24-/m1/s1
InChIKeyZFESUWQEQLCFOP-XMMPIXPASA-N
MW487.54 g/mol
LogP5.34
Rot. Bonds4

About (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

(3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (PubChem CID 170382545) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
PubChem CID170382545
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name(3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)N2OCC[C@@H]2c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1C
InChIInChI=1S/C27H26FN5O3/c1-16-13-19(28)23(31-27(35)33-24(11-12-36-33)18-7-5-4-6-8-18)14-22(16)30-20-9-10-21-25(17(20)2)26(34)32(3)15-29-21/h4-10,13-15,24,30H,11-12H2,1-3H3,(H,31,35)/t24-/m1/s1
InChIKeyZFESUWQEQLCFOP-XMMPIXPASA-N
XLogP5.34
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
The IUPAC name of (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (CID 170382545) is (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is Cc1cc(F)c(NC(=O)N2OCC[C@@H]2c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1C.
What is the InChIKey of (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
The InChIKey is ZFESUWQEQLCFOP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-16-13-19(28)23(31-27(35)33-24(11-12-36-33)18-7-5-4-6-8-18)14-22(16)30-20-9-10-21-25(17(20)2)26(34)32(3)15-29-21/h4-10,13-15,24,30H,11-12H2,1-3H3,(H,31,35)/t24-/m1/s1.
What are the key properties of (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
(3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-4-methylphenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 170382545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).