[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone

C31H37FN6O3 — CID 172551923

About [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone

[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone (PubChem CID 172551923) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone
• PubChem CID: 172551923
• Molecular Formula: C31H37FN6O3
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.29
• IUPAC Name: [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC[C@H](F)[C@H](N)C2)cc2nc(-c3cc4cccc5c4n3CCN5CCCO)n(CC3CC3)c12
• InChI: InChI=1S/C31H37FN6O3/c1-41-27-16-21(31(40)36-10-8-22(32)23(33)18-36)14-24-29(27)38(17-19-6-7-19)30(34-24)26-15-20-4-2-5-25-28(20)37(26)12-11-35(25)9-3-13-39/h2,4-5,14-16,19,22-23,39H,3,6-13,17-18,33H2,1H3/t22-,23+/m0/s1
• InChIKey: DNPBEISLRNYPML-XZOQPEGZSA-N
• XLogP: 3.79
• TPSA: 101.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

The IUPAC name of [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone (CID 172551923) is [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC[C@H](F)[C@H](N)C2)cc2nc(-c3cc4cccc5c4n3CCN5CCCO)n(CC3CC3)c12.

What is the InChIKey of [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

The InChIKey is DNPBEISLRNYPML-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-41-27-16-21(31(40)36-10-8-22(32)23(33)18-36)14-24-29(27)38(17-19-6-7-19)30(34-24)26-15-20-4-2-5-25-28(20)37(26)12-11-35(25)9-3-13-39/h2,4-5,14-16,19,22-23,39H,3,6-13,17-18,33H2,1H3/t22-,23+/m0/s1.

What are the key properties of [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone has a molecular weight of 560.67 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[9-(3-hydroxypropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-7-methoxybenzimidazol-5-yl]methanone is sourced from PubChem (CID 172551923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).