[(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

C28H29F3N6O6 — CID 138504945

IUPAC[(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
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(N4CC[C@H](NC(=O)O)C4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2
InChIInChI=1S/C28H29F3N6O6/c1-15(36-12-19-10-20(13-36)42-19)25(38)34-23-9-18(3-5-24(23)43-28(29,30)31)37-14-32-22-8-17(2-4-21(22)26(37)39)35-7-6-16(11-35)33-27(40)41/h2-5,8-9,14-16,19-20,33H,6-7,10-13H2,1H3,(H,34,38)(H,40,41)/t15?,16-,19?,20?/m0/s1
InChIKeyDOVAUWXFPVLAPR-YQLFWKPASA-N
MW602.57 g/mol
LogP2.93
Rot. Bonds7

About [(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

[(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 (PubChem CID 138504945) has the molecular formula C28H29F3N6O6 and a molecular weight of 602.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138504945
Molecular FormulaC28H29F3N6O6
Molecular Weight602.57 g/mol
Exact Mass602.21
IUPAC Name[(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
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(N4CC[C@H](NC(=O)O)C4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2
InChIInChI=1S/C28H29F3N6O6/c1-15(36-12-19-10-20(13-36)42-19)25(38)34-23-9-18(3-5-24(23)43-28(29,30)31)37-14-32-22-8-17(2-4-21(22)26(37)39)35-7-6-16(11-35)33-27(40)41/h2-5,8-9,14-16,19-20,33H,6-7,10-13H2,1H3,(H,34,38)(H,40,41)/t15?,16-,19?,20?/m0/s1
InChIKeyDOVAUWXFPVLAPR-YQLFWKPASA-N
XLogP2.93
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.57
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

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
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
N-[2-(difluoromethoxy)-5-[7-[3-(methylamino)azetidin-1-yl]-4-oxoquinazolin-3-yl]phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138519565
3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one
CID 142549530
methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate
CID 138516599
N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138516387
1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 138516361
N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138505523
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C(=O)Nc1cc(-n2cnc3cc(N4CC[C@H](NC(=O)O)C4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2.
What is the InChIKey of [(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?
The InChIKey is DOVAUWXFPVLAPR-YQLFWKPASA-N. The full InChI is InChI=1S/C28H29F3N6O6/c1-15(36-12-19-10-20(13-36)42-19)25(38)34-23-9-18(3-5-24(23)43-28(29,30)31)37-14-32-22-8-17(2-4-21(22)26(37)39)35-7-6-16(11-35)33-27(40)41/h2-5,8-9,14-16,19-20,33H,6-7,10-13H2,1H3,(H,34,38)(H,40,41)/t15?,16-,19?,20?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 602.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138504945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).