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

C28H34F2N4O3 — CID 140810064

IUPACtert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(CCCN3CCC(F)(F)C3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H34F2N4O3/c1-19(31-26(36)37-27(2,3)4)24-32-22-14-8-10-20(11-9-16-33-17-15-28(29,30)18-33)23(22)25(35)34(24)21-12-6-5-7-13-21/h5-8,10,12-14,19H,9,11,15-18H2,1-4H3,(H,31,36)/t19-/m0/s1
InChIKeyVYEOAIGHUQRPHG-IBGZPJMESA-N
MW512.60 g/mol
LogP5.24
Rot. Bonds7

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

tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate (PubChem CID 140810064) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate
PubChem CID140810064
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Nametert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(CCCN3CCC(F)(F)C3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H34F2N4O3/c1-19(31-26(36)37-27(2,3)4)24-32-22-14-8-10-20(11-9-16-33-17-15-28(29,30)18-33)23(22)25(35)34(24)21-12-6-5-7-13-21/h5-8,10,12-14,19H,9,11,15-18H2,1-4H3,(H,31,36)/t19-/m0/s1
InChIKeyVYEOAIGHUQRPHG-IBGZPJMESA-N
XLogP5.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)decanamide
CID 4324393
2-[(3,5-difluorophenyl)methylamino]-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)acetamide
CID 145977178
9-oxo-N-[2-(propylcarbamoyl)phenyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24983070
(R)-N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)decanamide
CID 44426595
(R)-N-(2-(dimethylamino)ethyl)-N-(1-(3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)octanamide
CID 44426677
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 44451952
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 44451982
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 44452222
3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-N-[(4-oxo-3-phenylquinazolin-2-yl)methyl]propanamide
CID 44452251
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-N-[(7-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 44452275
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-oxo-3-phenylquinazolin-2-yl)methyl]propanamide
CID 44452305
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 44452327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate (CID 140810064) is tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(CCCN3CCC(F)(F)C3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?
The InChIKey is VYEOAIGHUQRPHG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-19(31-26(36)37-27(2,3)4)24-32-22-14-8-10-20(11-9-16-33-17-15-28(29,30)18-33)23(22)25(35)34(24)21-12-6-5-7-13-21/h5-8,10,12-14,19H,9,11,15-18H2,1-4H3,(H,31,36)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate has a molecular weight of 512.60 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 140810064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).