(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H36FN3O — CID 167141463

About (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 167141463) has the molecular formula C30H36FN3O and a molecular weight of 473.64 g/mol. Its IUPAC name is (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 167141463
• Molecular Formula: C30H36FN3O
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.28
• IUPAC Name: (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cc2)N1[C@@H]1CC2CC1C2
• InChI: InChI=1S/C30H36FN3O/c1-19-13-26-25-5-2-3-6-27(25)32-29(26)30(34(19)28-16-20-14-22(28)15-20)21-7-9-23(10-8-21)35-24-17-33(18-24)12-4-11-31/h2-3,5-10,19-20,22,24,28,30,32H,4,11-18H2,1H3/t19-,20?,22?,28-,30-/m1/s1
• InChIKey: CIBBKCQFIPURQQ-CZZJQDJCSA-N
• XLogP: 5.72
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 167141463) is (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cc2)N1[C@@H]1CC2CC1C2.

What is the InChIKey of (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is CIBBKCQFIPURQQ-CZZJQDJCSA-N. The full InChI is InChI=1S/C30H36FN3O/c1-19-13-26-25-5-2-3-6-27(25)32-29(26)30(34(19)28-16-20-14-22(28)15-20)21-7-9-23(10-8-21)35-24-17-33(18-24)12-4-11-31/h2-3,5-10,19-20,22,24,28,30,32H,4,11-18H2,1H3/t19-,20?,22?,28-,30-/m1/s1.

What are the key properties of (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 473.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 167141463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).