1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C27H38F2N6O — CID 154690292

About 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 154690292) has the molecular formula C27H38F2N6O and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 154690292
• Molecular Formula: C27H38F2N6O
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.31
• IUPAC Name: 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)NC(C1=C(NC3CCNC3)CCN(C(C)=O)C1)CCCC2
• InChI: InChI=1S/C27H38F2N6O/c1-17(36)35-10-8-25(33-20-7-9-32-15-20)23(16-35)24-6-4-3-5-18-11-21(19(13-30)14-31-2)22(27(28)29)12-26(18)34-24/h11-14,20,24,27,32-34H,3-10,15-16,30H2,1-2H3/b19-13+,31-14+
• InChIKey: NOJOASLDWUKUKS-XEDIAAEFSA-N
• XLogP: 3.59
• TPSA: 94.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 154690292) is 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)NC(C1=C(NC3CCNC3)CCN(C(C)=O)C1)CCCC2.

What is the InChIKey of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is NOJOASLDWUKUKS-XEDIAAEFSA-N. The full InChI is InChI=1S/C27H38F2N6O/c1-17(36)35-10-8-25(33-20-7-9-32-15-20)23(16-35)24-6-4-3-5-18-11-21(19(13-30)14-31-2)22(27(28)29)12-26(18)34-24/h11-14,20,24,27,32-34H,3-10,15-16,30H2,1-2H3/b19-13+,31-14+.

What are the key properties of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 500.64 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 154690292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).