4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane

About 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane

4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane (PubChem CID 172596133) has the molecular formula C28H42BrN5O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane.

Molecular Properties

Compound Name	4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
PubChem CID	172596133
Molecular Formula	C28H42BrN5O3
Molecular Weight	576.58 g/mol
Exact Mass	575.25
IUPAC Name	4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
SMILES	C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC34CCCN3CC4)nc(N3CCOCC(C)(O)C3)c2\1.CC
InChI	InChI=1S/C26H36BrN5O3.C2H6/c1-5-18-21-20(13-19(27)22(18)28-17(2)3)29-24(35-16-26-7-6-9-32(26)10-8-26)30-23(21)31-11-12-34-15-25(4,33)14-31;1-2/h5,13,17,33H,6-12,14-16H2,1-4H3;1-2H3/b18-5-,28-22-;
InChIKey	FFAJBPCGWCIARL-WUVZXMFVSA-N
XLogP	4.71
TPSA	83.31 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

The IUPAC name of 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane (CID 172596133) is 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane.

What is the SMILES notation for 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

The canonical SMILES for 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane is C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC34CCCN3CC4)nc(N3CCOCC(C)(O)C3)c2\1.CC.

What is the InChIKey of 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

The InChIKey is FFAJBPCGWCIARL-WUVZXMFVSA-N. The full InChI is InChI=1S/C26H36BrN5O3.C2H6/c1-5-18-21-20(13-19(27)22(18)28-17(2)3)29-24(35-16-26-7-6-9-32(26)10-8-26)30-23(21)31-11-12-34-15-25(4,33)14-31;1-2/h5,13,17,33H,6-12,14-16H2,1-4H3;1-2H3/b18-5-,28-22-;.

What are the key properties of 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane has a molecular weight of 576.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane is sourced from PubChem (CID 172596133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).