4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide

C18H19F2N5O4 — CID 138679834

IUPAC4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
SMILESCC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4C3C(F)F)ncnc2cc1C(N)=O
InChIInChI=1S/C18H19F2N5O4/c1-7(2)28-12-4-8-10(3-9(12)16(21)26)22-6-23-17(8)25-5-11-14(13(25)15(19)20)29-18(27)24-11/h3-4,6-7,11,13-15H,5H2,1-2H3,(H2,21,26)(H,24,27)/t11-,13?,14-/m1/s1
InChIKeyMKZKDLSUOYKSGH-AODWJNRKSA-N
MW407.38 g/mol
LogP1.45
Rot. Bonds5

About 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide

4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide (PubChem CID 138679834) has the molecular formula C18H19F2N5O4 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide.

Molecular Properties

Compound Name4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
PubChem CID138679834
Molecular FormulaC18H19F2N5O4
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
SMILESCC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4C3C(F)F)ncnc2cc1C(N)=O
InChIInChI=1S/C18H19F2N5O4/c1-7(2)28-12-4-8-10(3-9(12)16(21)26)22-6-23-17(8)25-5-11-14(13(25)15(19)20)29-18(27)24-11/h3-4,6-7,11,13-15H,5H2,1-2H3,(H2,21,26)(H,24,27)/t11-,13?,14-/m1/s1
InChIKeyMKZKDLSUOYKSGH-AODWJNRKSA-N
XLogP1.45
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide with MolForge

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Related Compounds

4-[(3aR,6R,6aR)-6-fluoro-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
CID 138679831
4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
CID 138679844
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinazoline-7-carboxamide
CID 138679820
1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide
CID 138680023
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-cyclobutyloxyquinoline-7-carboxamide
CID 138679919
7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138679951
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
CID 138679914
4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679937
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679845
1-[2-oxo-6-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 151597323
4-[[(1S)-2-bicyclo[2.2.1]heptanyl]oxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 168854215
4-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 138726883

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
The IUPAC name of 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide (CID 138679834) is 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide.
What is the SMILES notation for 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
The canonical SMILES for 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide is CC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4C3C(F)F)ncnc2cc1C(N)=O.
What is the InChIKey of 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
The InChIKey is MKZKDLSUOYKSGH-AODWJNRKSA-N. The full InChI is InChI=1S/C18H19F2N5O4/c1-7(2)28-12-4-8-10(3-9(12)16(21)26)22-6-23-17(8)25-5-11-14(13(25)15(19)20)29-18(27)24-11/h3-4,6-7,11,13-15H,5H2,1-2H3,(H2,21,26)(H,24,27)/t11-,13?,14-/m1/s1.
What are the key properties of 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide has a molecular weight of 407.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide is sourced from PubChem (CID 138679834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).