(4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen

C79H87F3N6O13 — CID 159149489

About (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen

(4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen (PubChem CID 159149489) has the molecular formula C79H87F3N6O13 and a molecular weight of 1385.59 g/mol. Its IUPAC name is (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen.

Molecular Properties

• Compound Name: (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen
• PubChem CID: 159149489
• Molecular Formula: C79H87F3N6O13
• Molecular Weight: 1385.59 g/mol
• Exact Mass: 1384.63
• IUPAC Name: (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen
• SMILES: CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(CO)ccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCC(C)(C)OC.O=C(c1ccc(OCCO)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H]
• InChI: InChI=1S/C28H32N2O5.C26H28N2O4.C25H23F3N2O4.2H2/c1-27(2,33-4)19-34-23-12-11-20(18-24(23)32-3)26(31)29-16-13-28(14-17-29)25-10-7-15-30(25)21-8-5-6-9-22(21)35-28;1-3-19-7-8-20(16-22(19)31-2)25(30)27-13-10-26(11-14-27)24-5-4-12-28(24)21-9-6-18(17-29)15-23(21)32-26;26-25(27,28)22-10-9-21-24(34-20-4-2-1-3-19(20)30(21)22)11-13-29(14-12-24)23(32)17-5-7-18(8-6-17)33-16-15-31;;/h5-12,15,18H,13-14,16-17,19H2,1-4H3;4-9,12,15-16,29H,3,10-11,13-14,17H2,1-2H3;1-10,31H,11-16H2;2*1H
• InChIKey: KJCDFNAEJGFCJT-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 190.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.59
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The IUPAC name of (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen (CID 159149489) is (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen.

What is the SMILES notation for (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The canonical SMILES for (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen is CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(CO)ccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCC(C)(C)OC.O=C(c1ccc(OCCO)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H].

What is the InChIKey of (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The InChIKey is KJCDFNAEJGFCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5.C26H28N2O4.C25H23F3N2O4.2H2/c1-27(2,33-4)19-34-23-12-11-20(18-24(23)32-3)26(31)29-16-13-28(14-17-29)25-10-7-15-30(25)21-8-5-6-9-22(21)35-28;1-3-19-7-8-20(16-22(19)31-2)25(30)27-13-10-26(11-14-27)24-5-4-12-28(24)21-9-6-18(17-29)15-23(21)32-26;26-25(27,28)22-10-9-21-24(34-20-4-2-1-3-19(20)30(21)22)11-13-29(14-12-24)23(32)17-5-7-18(8-6-17)33-16-15-31;;/h5-12,15,18H,13-14,16-17,19H2,1-4H3;4-9,12,15-16,29H,3,10-11,13-14,17H2,1-2H3;1-10,31H,11-16H2;2*1H.

What are the key properties of (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

(4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen has a molecular weight of 1385.59 g/mol, XLogP of 13.76, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethyl-3-methoxyphenyl)-[7'-(hydroxymethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-hydroxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen is sourced from PubChem (CID 159149489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).