9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

C27H50FN7O — CID 155150827

About 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (PubChem CID 155150827) has the molecular formula C27H50FN7O and a molecular weight of 507.74 g/mol. Its IUPAC name is 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.

Molecular Properties

• Compound Name: 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
• PubChem CID: 155150827
• Molecular Formula: C27H50FN7O
• Molecular Weight: 507.74 g/mol
• Exact Mass: 507.41
• IUPAC Name: 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
• SMILES: CC1CCCC2(CC1)CC1NCC(F)CCC2NC(N)C1C(=O)NC1CNCCC1C1CNCNC1
• InChI: InChI=1S/C27H50FN7O/c1-17-3-2-8-27(9-6-17)11-21-24(25(29)35-23(27)5-4-19(28)14-33-21)26(36)34-22-15-30-10-7-20(22)18-12-31-16-32-13-18/h17-25,30-33,35H,2-16,29H2,1H3,(H,34,36)
• InChIKey: MVIXNHQGIVTUHN-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 115.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.74
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

The IUPAC name of 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (CID 155150827) is 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.

What is the SMILES notation for 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

The canonical SMILES for 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is CC1CCCC2(CC1)CC1NCC(F)CCC2NC(N)C1C(=O)NC1CNCCC1C1CNCNC1.

What is the InChIKey of 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

The InChIKey is MVIXNHQGIVTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50FN7O/c1-17-3-2-8-27(9-6-17)11-21-24(25(29)35-23(27)5-4-19(28)14-33-21)26(36)34-22-15-30-10-7-20(22)18-12-31-16-32-13-18/h17-25,30-33,35H,2-16,29H2,1H3,(H,34,36).

What are the key properties of 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide has a molecular weight of 507.74 g/mol, XLogP of 0.79, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-4-fluoro-4'-methylspiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is sourced from PubChem (CID 155150827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).