(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen

C81H84Cl2F3N9O14 — CID 157453256

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen (PubChem CID 157453256) has the molecular formula C81H84Cl2F3N9O14 and a molecular weight of 1535.51 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen
• PubChem CID: 157453256
• Molecular Formula: C81H84Cl2F3N9O14
• Molecular Weight: 1535.51 g/mol
• Exact Mass: 1533.55
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen
• SMILES: COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OC[C@H]1COC(C)(C)O1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(C)(C)C#N.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(OC(F)(F)C(F)Cl)c1.[H][H]
• InChI: InChI=1S/C29H31ClN2O6.C27H28N4O4.C25H23ClF3N3O4.H2/c1-28(2)36-18-21(37-28)17-35-23-9-6-19(15-25(23)34-3)27(33)31-13-10-29(11-14-31)26-5-4-12-32(26)22-8-7-20(30)16-24(22)38-29;1-26(2,17-28)34-22-10-9-18(15-23(22)33-4)25(32)31-13-11-27(12-14-31)20-16-29-30(3)24(20)19-7-5-6-8-21(19)35-27;1-31-21-16-5-3-4-6-19(16)35-24(18(21)14-30-31)9-11-32(12-10-24)22(33)17-8-7-15(34-2)13-20(17)36-25(28,29)23(26)27;/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3;5-10,15-16H,11-14H2,1-4H3;3-8,13-14,23H,9-12H2,1-2H3;1H/t21-;;;/m0.../s1
• InChIKey: BTAVRWJXKVIKEH-YDULTXHLSA-N
• XLogP: 14.87
• TPSA: 226.82 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.51
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen (CID 157453256) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OC[C@H]1COC(C)(C)O1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(C)(C)C#N.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(OC(F)(F)C(F)Cl)c1.[H][H].

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

The InChIKey is BTAVRWJXKVIKEH-YDULTXHLSA-N. The full InChI is InChI=1S/C29H31ClN2O6.C27H28N4O4.C25H23ClF3N3O4.H2/c1-28(2)36-18-21(37-28)17-35-23-9-6-19(15-25(23)34-3)27(33)31-13-10-29(11-14-31)26-5-4-12-32(26)22-8-7-20(30)16-24(22)38-29;1-26(2,17-28)34-22-10-9-18(15-23(22)33-4)25(32)31-13-11-27(12-14-31)20-16-29-30(3)24(20)19-7-5-6-8-21(19)35-27;1-31-21-16-5-3-4-6-19(16)35-24(18(21)14-30-31)9-11-32(12-10-24)22(33)17-8-7-15(34-2)13-20(17)36-25(28,29)23(26)27;/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3;5-10,15-16H,11-14H2,1-4H3;3-8,13-14,23H,9-12H2,1-2H3;1H/t21-;;;/m0.../s1.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen has a molecular weight of 1535.51 g/mol, XLogP of 14.87, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]methanone;[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-[2-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen is sourced from PubChem (CID 157453256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).