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

C17H18FN5O4 — CID 138679831

IUPAC4-[(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
SMILESCC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4[C@H]3F)ncnc2cc1C(N)=O
InChIInChI=1S/C17H18FN5O4/c1-7(2)26-12-4-8-10(3-9(12)15(19)24)20-6-21-16(8)23-5-11-13(14(23)18)27-17(25)22-11/h3-4,6-7,11,13-14H,5H2,1-2H3,(H2,19,24)(H,22,25)/t11-,13-,14+/m1/s1
InChIKeyQIZRQSYFOZFZTI-BNOWGMLFSA-N
MW375.36 g/mol
LogP1.11
Rot. Bonds4

About 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

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 (PubChem CID 138679831) has the molecular formula C17H18FN5O4 and a molecular weight of 375.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID138679831
Molecular FormulaC17H18FN5O4
Molecular Weight375.36 g/mol
Exact Mass375.13
IUPAC Name4-[(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
SMILESCC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4[C@H]3F)ncnc2cc1C(N)=O
InChIInChI=1S/C17H18FN5O4/c1-7(2)26-12-4-8-10(3-9(12)15(19)24)20-6-21-16(8)23-5-11-13(14(23)18)27-17(25)22-11/h3-4,6-7,11,13-14H,5H2,1-2H3,(H2,19,24)(H,22,25)/t11-,13-,14+/m1/s1
InChIKeyQIZRQSYFOZFZTI-BNOWGMLFSA-N
XLogP1.11
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
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
4-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 138726883
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4[C@H]3F)ncnc2cc1C(N)=O.
What is the InChIKey of 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?
The InChIKey is QIZRQSYFOZFZTI-BNOWGMLFSA-N. The full InChI is InChI=1S/C17H18FN5O4/c1-7(2)26-12-4-8-10(3-9(12)15(19)24)20-6-21-16(8)23-5-11-13(14(23)18)27-17(25)22-11/h3-4,6-7,11,13-14H,5H2,1-2H3,(H2,19,24)(H,22,25)/t11-,13-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138679831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).