4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one

C22H23F3N4O4 — CID 166065005

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one
SMILESCOc1cc2[nH]c(=O)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C22H23F3N4O4/c1-11(12-5-13(22(23,24)25)7-14(26)6-12)27-20-16-8-19(33-15-3-4-32-10-15)18(31-2)9-17(16)28-21(30)29-20/h5-9,11,15H,3-4,10,26H2,1-2H3,(H2,27,28,29,30)/t11-,15+/m1/s1
InChIKeyWJHAXVLXGXBYAV-ABAIWWIYSA-N
MW464.44 g/mol
LogP3.87
Rot. Bonds6

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one (PubChem CID 166065005) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one
PubChem CID166065005
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one
SMILESCOc1cc2[nH]c(=O)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C22H23F3N4O4/c1-11(12-5-13(22(23,24)25)7-14(26)6-12)27-20-16-8-19(33-15-3-4-32-10-15)18(31-2)9-17(16)28-21(30)29-20/h5-9,11,15H,3-4,10,26H2,1-2H3,(H2,27,28,29,30)/t11-,15+/m1/s1
InChIKeyWJHAXVLXGXBYAV-ABAIWWIYSA-N
XLogP3.87
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one (CID 166065005) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one is COc1cc2[nH]c(=O)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one?
The InChIKey is WJHAXVLXGXBYAV-ABAIWWIYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-11(12-5-13(22(23,24)25)7-14(26)6-12)27-20-16-8-19(33-15-3-4-32-10-15)18(31-2)9-17(16)28-21(30)29-20/h5-9,11,15H,3-4,10,26H2,1-2H3,(H2,27,28,29,30)/t11-,15+/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one has a molecular weight of 464.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-6-[(3S)-oxolan-3-yl]oxy-1H-quinazolin-2-one is sourced from PubChem (CID 166065005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).