(Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine

C33H51BrN6O — CID 172596295

About (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine

(Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine (PubChem CID 172596295) has the molecular formula C33H51BrN6O and a molecular weight of 627.72 g/mol. Its IUPAC name is (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine
• PubChem CID: 172596295
• Molecular Formula: C33H51BrN6O
• Molecular Weight: 627.72 g/mol
• Exact Mass: 626.33
• IUPAC Name: (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine
• SMILES: C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(/C)N)C3)c2\1
• InChI: InChI=1S/C33H51BrN6O/c1-8-11-13-16-33(7,15-12-9-2)22-41-32-38-28-20-27(34)30(37-23(4)5)26(10-3)29(28)31(39-32)40-18-14-17-36-25(21-40)19-24(6)35/h10,19-20,23H,8-9,11-18,21-22,35H2,1-7H3/b24-19-,26-10-,37-30-
• InChIKey: OTYYYNYDKFRFEB-DXNQZTBESA-N
• XLogP: 8.15
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

The IUPAC name of (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine (CID 172596295) is (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine.

What is the SMILES notation for (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

The canonical SMILES for (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine is C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(/C)N)C3)c2\1.

What is the InChIKey of (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

The InChIKey is OTYYYNYDKFRFEB-DXNQZTBESA-N. The full InChI is InChI=1S/C33H51BrN6O/c1-8-11-13-16-33(7,15-12-9-2)22-41-32-38-28-20-27(34)30(37-23(4)5)26(10-3)29(28)31(39-32)40-18-14-17-36-25(21-40)19-24(6)35/h10,19-20,23H,8-9,11-18,21-22,35H2,1-7H3/b24-19-,26-10-,37-30-.

What are the key properties of (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

(Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine has a molecular weight of 627.72 g/mol, XLogP of 8.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine is sourced from PubChem (CID 172596295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).