N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide

C23H19BrF4N4O4 — CID 138505523

IUPACN-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-n2cnc3c(F)c(Br)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1
InChIInChI=1S/C23H19BrF4N4O4/c24-15-3-2-14-19(18(15)25)29-12-32(20(14)33)13-1-4-17(36-23(26,27)28)16(11-13)30-21(34)22(5-6-22)31-7-9-35-10-8-31/h1-4,11-12H,5-10H2,(H,30,34)
InChIKeyFWHVBMWAUYJUOE-UHFFFAOYSA-N
MW571.33 g/mol
LogP3.99
Rot. Bonds5

About N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide

N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide (PubChem CID 138505523) has the molecular formula C23H19BrF4N4O4 and a molecular weight of 571.33 g/mol. Its IUPAC name is N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
PubChem CID138505523
Molecular FormulaC23H19BrF4N4O4
Molecular Weight571.33 g/mol
Exact Mass570.05
IUPAC NameN-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-n2cnc3c(F)c(Br)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1
InChIInChI=1S/C23H19BrF4N4O4/c24-15-3-2-14-19(18(15)25)29-12-32(20(14)33)13-1-4-17(36-23(26,27)28)16(11-13)30-21(34)22(5-6-22)31-7-9-35-10-8-31/h1-4,11-12H,5-10H2,(H,30,34)
InChIKeyFWHVBMWAUYJUOE-UHFFFAOYSA-N
XLogP3.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138516387
methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate
CID 138516599
1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 138516361
tert-butyl N-[1-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate
CID 138519140
3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
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
N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122480303
N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504930
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 86292836
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide (CID 138505523) is N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide is O=C(Nc1cc(-n2cnc3c(F)c(Br)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1.
What is the InChIKey of N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?
The InChIKey is FWHVBMWAUYJUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF4N4O4/c24-15-3-2-14-19(18(15)25)29-12-32(20(14)33)13-1-4-17(36-23(26,27)28)16(11-13)30-21(34)22(5-6-22)31-7-9-35-10-8-31/h1-4,11-12H,5-10H2,(H,30,34).
What are the key properties of N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?
N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide has a molecular weight of 571.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 138505523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).