tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate

C24H25F2N3O5S — CID 140810104

IUPACtert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F)C1CC1
InChIInChI=1S/C24H25F2N3O5S/c1-24(2,3)34-23(31)28-19(13-11-12-13)21-27-16-9-6-10-17(35(4,32)33)18(16)22(30)29(21)20-14(25)7-5-8-15(20)26/h5-10,13,19H,11-12H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyCJGRGMJUVYVWNG-IBGZPJMESA-N
MW505.54 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate

tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate (PubChem CID 140810104) has the molecular formula C24H25F2N3O5S and a molecular weight of 505.54 g/mol. Its IUPAC name is tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate
PubChem CID140810104
Molecular FormulaC24H25F2N3O5S
Molecular Weight505.54 g/mol
Exact Mass505.15
IUPAC Nametert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F)C1CC1
InChIInChI=1S/C24H25F2N3O5S/c1-24(2,3)34-23(31)28-19(13-11-12-13)21-27-16-9-6-10-17(35(4,32)33)18(16)22(30)29(21)20-14(25)7-5-8-15(20)26/h5-10,13,19H,11-12H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyCJGRGMJUVYVWNG-IBGZPJMESA-N
XLogP4.04
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate with MolForge

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Related Compounds

[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid
CID 118677826
tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118677937
2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677574
tert-butyl N-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
CID 141477808
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
2,4-diamino-6-[[(1S)-1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235765
2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235305
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
CID 141459076
tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate
CID 171608026
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate (CID 140810104) is tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F)C1CC1.
What is the InChIKey of tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate?
The InChIKey is CJGRGMJUVYVWNG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F2N3O5S/c1-24(2,3)34-23(31)28-19(13-11-12-13)21-27-16-9-6-10-17(35(4,32)33)18(16)22(30)29(21)20-14(25)7-5-8-15(20)26/h5-10,13,19H,11-12H2,1-4H3,(H,28,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate?
tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate has a molecular weight of 505.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate is sourced from PubChem (CID 140810104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).