tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate

C23H23N3O3 — CID 152666916

IUPACtert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
SMILESC#Cc1cccc2nc([C@H](C)NC(=O)OC(C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H23N3O3/c1-6-16-11-10-14-18-19(16)21(27)26(17-12-8-7-9-13-17)20(25-18)15(2)24-22(28)29-23(3,4)5/h1,7-15H,2-5H3,(H,24,28)/t15-/m0/s1
InChIKeyZKRZYWRMIQFXSN-HNNXBMFYSA-N
MW389.46 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate (PubChem CID 152666916) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
PubChem CID152666916
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Nametert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
SMILESC#Cc1cccc2nc([C@H](C)NC(=O)OC(C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H23N3O3/c1-6-16-11-10-14-18-19(16)21(27)26(17-12-8-7-9-13-17)20(25-18)15(2)24-22(28)29-23(3,4)5/h1,7-15H,2-5H3,(H,24,28)/t15-/m0/s1
InChIKeyZKRZYWRMIQFXSN-HNNXBMFYSA-N
XLogP3.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 149062020
N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032021
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate (CID 152666916) is tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate is C#Cc1cccc2nc([C@H](C)NC(=O)OC(C)(C)C)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The InChIKey is ZKRZYWRMIQFXSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-6-16-11-10-14-18-19(16)21(27)26(17-12-8-7-9-13-17)20(25-18)15(2)24-22(28)29-23(3,4)5/h1,7-15H,2-5H3,(H,24,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate has a molecular weight of 389.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 152666916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).