(4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

C22H23N5O4 — CID 127049383

IUPAC(4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIInChI=1S/C22H23N5O4/c1-3-30-19-10-16-15(9-17(19)26-21(28)18-11-31-22(29)27-18)20(24-12-23-16)25-13(2)14-7-5-4-6-8-14/h4-10,12-13,18H,3,11H2,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t13-,18-/m0/s1
InChIKeyKIKYDYDKITYLHU-UGSOOPFHSA-N
MW421.46 g/mol
LogP3.25
Rot. Bonds7

About (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 127049383) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID127049383
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIInChI=1S/C22H23N5O4/c1-3-30-19-10-16-15(9-17(19)26-21(28)18-11-31-22(29)27-18)20(24-12-23-16)25-13(2)14-7-5-4-6-8-14/h4-10,12-13,18H,3,11H2,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t13-,18-/m0/s1
InChIKeyKIKYDYDKITYLHU-UGSOOPFHSA-N
XLogP3.25
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 127049383) is (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1.
What is the InChIKey of (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is KIKYDYDKITYLHU-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-30-19-10-16-15(9-17(19)26-21(28)18-11-31-22(29)27-18)20(24-12-23-16)25-13(2)14-7-5-4-6-8-14/h4-10,12-13,18H,3,11H2,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t13-,18-/m0/s1.
What are the key properties of (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[7-ethoxy-4-[[(1S)-1-phenylethyl]amino]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 127049383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).