6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine

C24H28FN5O3 — CID 71572913

IUPAC6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCN1CC2NCCOC2C1
InChIInChI=1S/C24H28FN5O3/c1-31-21-12-19-18(24(28-15-27-19)29-17-5-3-16(25)4-6-17)11-22(21)32-9-2-8-30-13-20-23(14-30)33-10-7-26-20/h3-6,11-12,15,20,23,26H,2,7-10,13-14H2,1H3,(H,27,28,29)
InChIKeyNGFSNRMIALLQSM-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.96
Rot. Bonds8

About 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine

6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 71572913) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID71572913
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCN1CC2NCCOC2C1
InChIInChI=1S/C24H28FN5O3/c1-31-21-12-19-18(24(28-15-27-19)29-17-5-3-16(25)4-6-17)11-22(21)32-9-2-8-30-13-20-23(14-30)33-10-7-26-20/h3-6,11-12,15,20,23,26H,2,7-10,13-14H2,1H3,(H,27,28,29)
InChIKeyNGFSNRMIALLQSM-UHFFFAOYSA-N
XLogP2.96
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 71572913) is 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCN1CC2NCCOC2C1.
What is the InChIKey of 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is NGFSNRMIALLQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-31-21-12-19-18(24(28-15-27-19)29-17-5-3-16(25)4-6-17)11-22(21)32-9-2-8-30-13-20-23(14-30)33-10-7-26-20/h3-6,11-12,15,20,23,26H,2,7-10,13-14H2,1H3,(H,27,28,29).
What are the key properties of 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine?
6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 453.52 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)propoxy]-N-(4-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 71572913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).