[11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C23H22F2N6O2 — CID 147868750

About [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 147868750) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 147868750
• Molecular Formula: C23H22F2N6O2
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: O=C(c1cc2c(nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)[nH]1)N1CC[C@H](O)C1
• InChI: InChI=1S/C23H22F2N6O2/c24-13-3-4-17(25)15(10-13)19-2-1-7-30(19)20-6-9-31-22(27-20)16-11-18(26-21(16)28-31)23(33)29-8-5-14(32)12-29/h3-4,6,9-11,14,19,32H,1-2,5,7-8,12H2,(H,26,28)/t14-,19+/m0/s1
• InChIKey: HYEQXOFIKOLRDT-IFXJQAMLSA-N
• XLogP: 3.04
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The IUPAC name of [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 147868750) is [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

What is the SMILES notation for [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The canonical SMILES for [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc2c(nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)[nH]1)N1CC[C@H](O)C1.

What is the InChIKey of [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The InChIKey is HYEQXOFIKOLRDT-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c24-13-3-4-17(25)15(10-13)19-2-1-7-30(19)20-6-9-31-22(27-20)16-11-18(26-21(16)28-31)23(33)29-8-5-14(32)12-29/h3-4,6,9-11,14,19,32H,1-2,5,7-8,12H2,(H,26,28)/t14-,19+/m0/s1.

What are the key properties of [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

[11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 452.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 147868750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).