(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone

C77H81ClFN7O14S2 — CID 157333904

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 157333904) has the molecular formula C77H81ClFN7O14S2 and a molecular weight of 1447.11 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
• PubChem CID: 157333904
• Molecular Formula: C77H81ClFN7O14S2
• Molecular Weight: 1447.11 g/mol
• Exact Mass: 1445.50
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
• SMILES: CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OCCOC(C)C.COc1cccc(F)c1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c2ccc1S(C)(=O)=O
• InChI: InChI=1S/C28H31ClN2O5.C25H27N3O4S.C24H23FN2O5S/c1-19(2)34-15-16-35-23-9-6-20(17-25(23)33-3)27(32)30-13-10-28(11-14-30)26-5-4-12-31(26)22-8-7-21(29)18-24(22)36-28;1-17(2)33(30,31)19-10-8-18(9-11-19)24(29)28-14-12-25(13-15-28)21-16-26-27(3)23(21)20-6-4-5-7-22(20)32-25;1-31-19-9-5-6-16(25)22(19)23(28)26-14-12-24(13-15-26)20-10-11-21(33(2,29)30)27(20)17-7-3-4-8-18(17)32-24/h4-9,12,17-19H,10-11,13-16H2,1-3H3;4-11,16-17H,12-15H2,1-3H3;3-11H,12-15H2,1-2H3
• InChIKey: BFPLIQHCWHQSIP-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 221.50 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.11
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone (CID 157333904) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OCCOC(C)C.COc1cccc(F)c1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c2ccc1S(C)(=O)=O.

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

The InChIKey is BFPLIQHCWHQSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5.C25H27N3O4S.C24H23FN2O5S/c1-19(2)34-15-16-35-23-9-6-20(17-25(23)33-3)27(32)30-13-10-28(11-14-30)26-5-4-12-31(26)22-8-7-21(29)18-24(22)36-28;1-17(2)33(30,31)19-10-8-18(9-11-19)24(29)28-14-12-25(13-15-28)21-16-26-27(3)23(21)20-6-4-5-7-22(20)32-25;1-31-19-9-5-6-16(25)22(19)23(28)26-14-12-24(13-15-26)20-10-11-21(33(2,29)30)27(20)17-7-3-4-8-18(17)32-24/h4-9,12,17-19H,10-11,13-16H2,1-3H3;4-11,16-17H,12-15H2,1-3H3;3-11H,12-15H2,1-2H3.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 1447.11 g/mol, XLogP of 12.81, 13 rotatable bonds, 0 hydrogen bond donors, and 18 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)-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]methanone;(2-fluoro-6-methoxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 157333904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).