(1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

C27H32FN5O4 — CID 71759153

About (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

(1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide (PubChem CID 71759153) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide.

Molecular Properties

• Compound Name: (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
• PubChem CID: 71759153
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
• SMILES: COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1
• InChI: InChI=1S/C27H32FN5O4/c1-16(2)29-25(35)32-13-27(14-32)15-33(26(36)30-18-7-5-17(28)6-8-18)22(12-34)24-23(27)20-10-9-19(37-4)11-21(20)31(24)3/h5-11,16,22,34H,12-15H2,1-4H3,(H,29,35)(H,30,36)/t22-/m0/s1
• InChIKey: JCRNBVSBTVSFPV-QFIPXVFZSA-N
• XLogP: 3.58
• TPSA: 99.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?

The IUPAC name of (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide (CID 71759153) is (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide.

What is the SMILES notation for (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?

The canonical SMILES for (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide is COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1.

What is the InChIKey of (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?

The InChIKey is JCRNBVSBTVSFPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-16(2)29-25(35)32-13-27(14-32)15-33(26(36)30-18-7-5-17(28)6-8-18)22(12-34)24-23(27)20-10-9-19(37-4)11-21(20)31(24)3/h5-11,16,22,34H,12-15H2,1-4H3,(H,29,35)(H,30,36)/t22-/m0/s1.

What are the key properties of (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide?

(1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide has a molecular weight of 509.58 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide is sourced from PubChem (CID 71759153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).