7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

C23H23Cl2FN4O4 — CID 77211319

IUPAC7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCC1OCCN2CCOCC12
InChIInChI=1S/C23H23Cl2FN4O4/c1-31-20-6-13-17(27-12-28-23(13)29-18-8-15(25)14(24)7-16(18)26)9-21(20)34-11-22-19-10-32-4-2-30(19)3-5-33-22/h6-9,12,19,22H,2-5,10-11H2,1H3,(H,27,28,29)
InChIKeySQMPEPDQJYJKDT-UHFFFAOYSA-N
MW509.37 g/mol
LogP4.31
Rot. Bonds6

About 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (PubChem CID 77211319) has the molecular formula C23H23Cl2FN4O4 and a molecular weight of 509.37 g/mol. Its IUPAC name is 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
PubChem CID77211319
Molecular FormulaC23H23Cl2FN4O4
Molecular Weight509.37 g/mol
Exact Mass508.11
IUPAC Name7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCC1OCCN2CCOCC12
InChIInChI=1S/C23H23Cl2FN4O4/c1-31-20-6-13-17(27-12-28-23(13)29-18-8-15(25)14(24)7-16(18)26)9-21(20)34-11-22-19-10-32-4-2-30(19)3-5-33-22/h6-9,12,19,22H,2-5,10-11H2,1H3,(H,27,28,29)
InChIKeySQMPEPDQJYJKDT-UHFFFAOYSA-N
XLogP4.31
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine with MolForge

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Related Compounds

7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838629
7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 66954904
N-(4-chloro-2-fluorophenyl)-7-[(4-cyclopentylmorpholin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 59779528
CID 89260984
CID 89260984
7-[[(3R,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine;fluoromethane
CID 142852302
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 10347091
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838595
7-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838545
(2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243657
4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one
CID 163965026
7-[[4-(5-aminopentyl)morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852402
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617011

Frequently Asked Questions

What is the IUPAC name of 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (CID 77211319) is 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCC1OCCN2CCOCC12.
What is the InChIKey of 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?
The InChIKey is SQMPEPDQJYJKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O4/c1-31-20-6-13-17(27-12-28-23(13)29-18-8-15(25)14(24)7-16(18)26)9-21(20)34-11-22-19-10-32-4-2-30(19)3-5-33-22/h6-9,12,19,22H,2-5,10-11H2,1H3,(H,27,28,29).
What are the key properties of 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?
7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 509.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 77211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).