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

C23H24Cl3FN4O3 — CID 66838545

IUPAC7-[[(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
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1.Cl
InChIInChI=1S/C23H23Cl2FN4O3.ClH/c1-31-19-7-15-18(8-20(19)33-11-14-9-30-6-2-3-13(30)10-32-14)27-12-28-23(15)29-17-5-4-16(24)21(25)22(17)26;/h4-5,7-8,12-14H,2-3,6,9-11H2,1H3,(H,27,28,29);1H/t13-,14-;/m0./s1
InChIKeyYVDKJGMUVLJFGE-IODNYQNNSA-N
MW529.83 g/mol
LogP5.49
Rot. Bonds6

About 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

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 (PubChem CID 66838545) has the molecular formula C23H24Cl3FN4O3 and a molecular weight of 529.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID66838545
Molecular FormulaC23H24Cl3FN4O3
Molecular Weight529.83 g/mol
Exact Mass528.09
IUPAC Name7-[[(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
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1.Cl
InChIInChI=1S/C23H23Cl2FN4O3.ClH/c1-31-19-7-15-18(8-20(19)33-11-14-9-30-6-2-3-13(30)10-32-14)27-12-28-23(15)29-17-5-4-16(24)21(25)22(17)26;/h4-5,7-8,12-14H,2-3,6,9-11H2,1H3,(H,27,28,29);1H/t13-,14-;/m0./s1
InChIKeyYVDKJGMUVLJFGE-IODNYQNNSA-N
XLogP5.49
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.83
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-7-[(4-cyclopentylmorpholin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 59779528
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-[[(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
[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 86604092
7-[[(8aR)-1,3,5,6,8,8a-hexahydro-[1,3]thiazolo[4,3-c][1,4]oxazin-6-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine
CID 58013770
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167487871
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1.Cl.
What is the InChIKey of 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?
The InChIKey is YVDKJGMUVLJFGE-IODNYQNNSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O3.ClH/c1-31-19-7-15-18(8-20(19)33-11-14-9-30-6-2-3-13(30)10-32-14)27-12-28-23(15)29-17-5-4-16(24)21(25)22(17)26;/h4-5,7-8,12-14H,2-3,6,9-11H2,1H3,(H,27,28,29);1H/t13-,14-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 529.83 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66838545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).