tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate

C32H37F3N6O6 — CID 138518657

IUPACtert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2
InChIInChI=1S/C32H37F3N6O6/c1-18(40-15-22-13-23(16-40)45-22)28(42)38-26-12-21(6-8-27(26)46-32(33,34)35)41-17-36-25-11-20(5-7-24(25)29(41)43)39-10-9-19(14-39)37-30(44)47-31(2,3)4/h5-8,11-12,17-19,22-23H,9-10,13-16H2,1-4H3,(H,37,44)(H,38,42)/t18?,19-,22?,23?/m0/s1
InChIKeyGKYCYCHMFUXSKU-BVQNBUCBSA-N
MW658.68 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate (PubChem CID 138518657) has the molecular formula C32H37F3N6O6 and a molecular weight of 658.68 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate
PubChem CID138518657
Molecular FormulaC32H37F3N6O6
Molecular Weight658.68 g/mol
Exact Mass658.27
IUPAC Nametert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2
InChIInChI=1S/C32H37F3N6O6/c1-18(40-15-22-13-23(16-40)45-22)28(42)38-26-12-21(6-8-27(26)46-32(33,34)35)41-17-36-25-11-20(5-7-24(25)29(41)43)39-10-9-19(14-39)37-30(44)47-31(2,3)4/h5-8,11-12,17-19,22-23H,9-10,13-16H2,1-4H3,(H,37,44)(H,38,42)/t18?,19-,22?,23?/m0/s1
InChIKeyGKYCYCHMFUXSKU-BVQNBUCBSA-N
XLogP4.19
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.68
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamic acid
CID 138504945
tert-butyl N-[1-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate
CID 138519140
N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504930
N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 138519541
N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide
CID 138505488
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one
CID 142549530
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138505523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate (CID 138518657) is tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate is CC(C(=O)Nc1cc(-n2cnc3cc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is GKYCYCHMFUXSKU-BVQNBUCBSA-N. The full InChI is InChI=1S/C32H37F3N6O6/c1-18(40-15-22-13-23(16-40)45-22)28(42)38-26-12-21(6-8-27(26)46-32(33,34)35)41-17-36-25-11-20(5-7-24(25)29(41)43)39-10-9-19(14-39)37-30(44)47-31(2,3)4/h5-8,11-12,17-19,22-23H,9-10,13-16H2,1-4H3,(H,37,44)(H,38,42)/t18?,19-,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 658.68 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 138518657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).