9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine

C49H66F4N2 — CID 163619762

About 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine

9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine (PubChem CID 163619762) has the molecular formula C49H66F4N2 and a molecular weight of 759.07 g/mol. Its IUPAC name is 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine.

Molecular Properties

• Compound Name: 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
• PubChem CID: 163619762
• Molecular Formula: C49H66F4N2
• Molecular Weight: 759.07 g/mol
• Exact Mass: 758.52
• IUPAC Name: 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
• SMILES: CC(C)C1CC(N(C2C=CC(F)CC2)C2CCC(F)CC2)=C2C=C3C4=C(CCC3(C)C)CC(N(C3=CCC(F)CC3)C3C5CC(F)CC[C@H]53)C3C=CC1C2C43
• InChI: InChI=1S/C49H66F4N2/c1-27(2)39-26-44(54(33-12-5-29(50)6-13-33)34-14-7-30(51)8-15-34)41-25-42-45-28(21-22-49(42,3)4)23-43(38-20-19-36(39)46(41)47(38)45)55(35-16-9-31(52)10-17-35)48-37-18-11-32(53)24-40(37)48/h5,12,16,19-20,25,27,29-34,36-40,43,46-48H,6-11,13-15,17-18,21-24,26H2,1-4H3/t29?,30?,31?,32?,33?,34?,36?,37-,38?,39?,40?,43?,46?,47?,48?/m1/s1
• InChIKey: HNBXLMILDLMLBT-VTJBUOLISA-N
• XLogP: 12.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.07
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

The IUPAC name of 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine (CID 163619762) is 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine.

What is the SMILES notation for 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

The canonical SMILES for 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine is CC(C)C1CC(N(C2C=CC(F)CC2)C2CCC(F)CC2)=C2C=C3C4=C(CCC3(C)C)CC(N(C3=CCC(F)CC3)C3C5CC(F)CC[C@H]53)C3C=CC1C2C43.

What is the InChIKey of 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

The InChIKey is HNBXLMILDLMLBT-VTJBUOLISA-N. The full InChI is InChI=1S/C49H66F4N2/c1-27(2)39-26-44(54(33-12-5-29(50)6-13-33)34-14-7-30(51)8-15-34)41-25-42-45-28(21-22-49(42,3)4)23-43(38-20-19-36(39)46(41)47(38)45)55(35-16-9-31(52)10-17-35)48-37-18-11-32(53)24-40(37)48/h5,12,16,19-20,25,27,29-34,36-40,43,46-48H,6-11,13-15,17-18,21-24,26H2,1-4H3/t29?,30?,31?,32?,33?,34?,36?,37-,38?,39?,40?,43?,46?,47?,48?/m1/s1.

What are the key properties of 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine has a molecular weight of 759.07 g/mol, XLogP of 12.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine is sourced from PubChem (CID 163619762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).