[3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol

C29H37F2N5O — CID 11409615

About [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol

[3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol (PubChem CID 11409615) has the molecular formula C29H37F2N5O and a molecular weight of 509.65 g/mol. Its IUPAC name is [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol.

Molecular Properties

• Compound Name: [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol
• PubChem CID: 11409615
• Molecular Formula: C29H37F2N5O
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol
• SMILES: CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CO)c4)C[C@@H]3C2)CC1
• InChI: InChI=1S/C29H37F2N5O/c1-34-10-12-35(13-11-34)8-3-9-36(28-32-26-16-24(30)25(31)17-27(26)33-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-37/h2,4-5,14,16-17,22-23,37H,3,6-13,15,18-19H2,1H3,(H,32,33)/t22-,23+,29+/m0/s1
• InChIKey: RKGAKQIZJDEHFX-QFWOEDSFSA-N
• XLogP: 4.29
• TPSA: 58.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol?

The IUPAC name of [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol (CID 11409615) is [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol.

What is the SMILES notation for [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol?

The canonical SMILES for [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol is CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CO)c4)C[C@@H]3C2)CC1.

What is the InChIKey of [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol?

The InChIKey is RKGAKQIZJDEHFX-QFWOEDSFSA-N. The full InChI is InChI=1S/C29H37F2N5O/c1-34-10-12-35(13-11-34)8-3-9-36(28-32-26-16-24(30)25(31)17-27(26)33-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-37/h2,4-5,14,16-17,22-23,37H,3,6-13,15,18-19H2,1H3,(H,32,33)/t22-,23+,29+/m0/s1.

What are the key properties of [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol?

[3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol has a molecular weight of 509.65 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]phenyl]methanol is sourced from PubChem (CID 11409615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).