(Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine

C38H44F2N6 — CID 145154602

About (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine

(Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine (PubChem CID 145154602) has the molecular formula C38H44F2N6 and a molecular weight of 622.81 g/mol. Its IUPAC name is (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine.

Molecular Properties

• Compound Name: (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine
• PubChem CID: 145154602
• Molecular Formula: C38H44F2N6
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.36
• IUPAC Name: (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine
• SMILES: CCC1(CN(C)CCN/C(=C\N)c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7CCC(C7)N6C)[nH]c5c4)ccc2-3)CC1
• InChI: InChI=1S/C38H44F2N6/c1-4-37(13-14-37)22-45(2)16-15-42-34(21-41)25-7-11-29-28-10-6-23(18-30(28)38(39,40)31(29)19-25)24-8-12-32-33(20-24)44-36(43-32)35-26-5-9-27(17-26)46(35)3/h6-8,10-12,18-21,26-27,35,42H,4-5,9,13-17,22,41H2,1-3H3,(H,43,44)/b34-21-
• InChIKey: UWPRCYMLCAMSHR-ZXSNDDASSA-N
• XLogP: 7.47
• TPSA: 73.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine?

The IUPAC name of (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine (CID 145154602) is (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine.

What is the SMILES notation for (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine?

The canonical SMILES for (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine is CCC1(CN(C)CCN/C(=C\N)c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6C7CCC(C7)N6C)[nH]c5c4)ccc2-3)CC1.

What is the InChIKey of (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine?

The InChIKey is UWPRCYMLCAMSHR-ZXSNDDASSA-N. The full InChI is InChI=1S/C38H44F2N6/c1-4-37(13-14-37)22-45(2)16-15-42-34(21-41)25-7-11-29-28-10-6-23(18-30(28)38(39,40)31(29)19-25)24-8-12-32-33(20-24)44-36(43-32)35-26-5-9-27(17-26)46(35)3/h6-8,10-12,18-21,26-27,35,42H,4-5,9,13-17,22,41H2,1-3H3,(H,43,44)/b34-21-.

What are the key properties of (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine?

(Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine has a molecular weight of 622.81 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine is sourced from PubChem (CID 145154602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).