(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide

C23H26BrClFN7O — CID 172596316

About (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide

(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (PubChem CID 172596316) has the molecular formula C23H26BrClFN7O and a molecular weight of 550.86 g/mol. Its IUPAC name is (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
• PubChem CID: 172596316
• Molecular Formula: C23H26BrClFN7O
• Molecular Weight: 550.86 g/mol
• Exact Mass: 549.11
• IUPAC Name: (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
• SMILES: CC1C=c2c(c(Br)cc3nc(Cl)nc(N4CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C4)c23)=NC1C
• InChI: InChI=1S/C23H26BrClFN7O/c1-11-8-13-17-15(9-14(24)20(13)29-12(11)2)30-23(25)31-21(17)33-7-5-6-28-16(10-33)18(26)19(27)22(34)32(3)4/h8-9,11-12H,5-7,10,27H2,1-4H3/b19-18+
• InChIKey: GDZOQTROEOQFKG-VHEBQXMUSA-N
• XLogP: 2.36
• TPSA: 100.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.86
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The IUPAC name of (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (CID 172596316) is (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The canonical SMILES for (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is CC1C=c2c(c(Br)cc3nc(Cl)nc(N4CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C4)c23)=NC1C.

What is the InChIKey of (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The InChIKey is GDZOQTROEOQFKG-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H26BrClFN7O/c1-11-8-13-17-15(9-14(24)20(13)29-12(11)2)30-23(25)31-21(17)33-7-5-6-28-16(10-33)18(26)19(27)22(34)32(3)4/h8-9,11-12H,5-7,10,27H2,1-4H3/b19-18+.

What are the key properties of (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide has a molecular weight of 550.86 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).