(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C36H41ClFN7O3 — CID 172596605

About (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596605) has the molecular formula C36H41ClFN7O3 and a molecular weight of 674.22 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596605
• Molecular Formula: C36H41ClFN7O3
• Molecular Weight: 674.22 g/mol
• Exact Mass: 673.29
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: C/C=C1C(=N/C(C)CC)\C(c2cc(OO)cc3ccc(F)c(CC)c23)=Cc2nc(Cl)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C36H41ClFN7O3/c1-7-20(4)41-33-25(9-3)32-30(18-27(33)26-17-23(48-47)15-21-11-12-28(38)24(8-2)31(21)26)42-36(37)43-34(32)45-14-10-13-40-22(19-45)16-29(39)35(46)44(5)6/h9,11-12,15-18,20,47H,7-8,10,13-14,19,39H2,1-6H3/b25-9-,29-16-,41-33+
• InChIKey: NBWDSKHILJHSRW-JXDNAYEOSA-N
• XLogP: 6.62
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.22
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596605) is (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is C/C=C1C(=N/C(C)CC)\C(c2cc(OO)cc3ccc(F)c(CC)c23)=Cc2nc(Cl)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.

What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is NBWDSKHILJHSRW-JXDNAYEOSA-N. The full InChI is InChI=1S/C36H41ClFN7O3/c1-7-20(4)41-33-25(9-3)32-30(18-27(33)26-17-23(48-47)15-21-11-12-28(38)24(8-2)31(21)26)42-36(37)43-34(32)45-14-10-13-40-22(19-45)16-29(39)35(46)44(5)6/h9,11-12,15-18,20,47H,7-8,10,13-14,19,39H2,1-6H3/b25-9-,29-16-,41-33+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 674.22 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-2-chloro-7-(8-ethyl-7-fluoro-3-hydroperoxynaphthalen-1-yl)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).