N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine

C30H46F2N4 — CID 170072864

About N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine

N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine (PubChem CID 170072864) has the molecular formula C30H46F2N4 and a molecular weight of 500.72 g/mol. Its IUPAC name is N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine.

Molecular Properties

• Compound Name: N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine
• PubChem CID: 170072864
• Molecular Formula: C30H46F2N4
• Molecular Weight: 500.72 g/mol
• Exact Mass: 500.37
• IUPAC Name: N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine
• SMILES: C=CCCCCCNCC(=C)c1ccc2c([nH]n2C2CCCCC2NC2CCC(F)(F)CC2)c1CC
• InChI: InChI=1S/C30H46F2N4/c1-4-6-7-8-11-20-33-21-22(3)25-14-15-28-29(24(25)5-2)35-36(28)27-13-10-9-12-26(27)34-23-16-18-30(31,32)19-17-23/h4,14-15,23,26-27,33-35H,1,3,5-13,16-21H2,2H3
• InChIKey: MBNABQLSOZSHAY-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 44.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.72
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine?

The IUPAC name of N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine (CID 170072864) is N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine.

What is the SMILES notation for N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine?

The canonical SMILES for N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine is C=CCCCCCNCC(=C)c1ccc2c([nH]n2C2CCCCC2NC2CCC(F)(F)CC2)c1CC.

What is the InChIKey of N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine?

The InChIKey is MBNABQLSOZSHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2N4/c1-4-6-7-8-11-20-33-21-22(3)25-14-15-28-29(24(25)5-2)35-36(28)27-13-10-9-12-26(27)34-23-16-18-30(31,32)19-17-23/h4,14-15,23,26-27,33-35H,1,3,5-13,16-21H2,2H3.

What are the key properties of N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine?

N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine has a molecular weight of 500.72 g/mol, XLogP of 7.53, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine is sourced from PubChem (CID 170072864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).