(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C99H94ClF9N10O13 — CID 159645721

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 159645721) has the molecular formula C99H94ClF9N10O13 and a molecular weight of 1838.33 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 159645721
• Molecular Formula: C99H94ClF9N10O13
• Molecular Weight: 1838.33 g/mol
• Exact Mass: 1836.65
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC(C)CCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1OCC(C)=O.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)(F)F)CC1.O=C(c1ccc(F)cc1F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H]
• InChI: InChI=1S/C27H25F3N2O5.C27H31N3O3.C23H19F4N3O3.C22H17ClF2N2O2.H2/c1-17(33)16-36-21-8-7-18(15-22(21)35-2)25(34)31-13-11-26(12-14-31)23-9-10-24(27(28,29)30)32(23)19-5-3-4-6-20(19)37-26;1-19(2)12-17-32-21-10-8-20(9-11-21)26(31)30-15-13-27(14-16-30)23-18-28-29(3)25(23)22-6-4-5-7-24(22)33-27;1-29-13-17-20(28-29)16-12-14(24)6-7-19(16)32-22(17)8-10-30(11-9-22)21(31)15-4-2-3-5-18(15)33-23(25,26)27;23-14-3-6-18-19(12-14)29-22(20-2-1-9-27(18)20)7-10-26(11-8-22)21(28)16-5-4-15(24)13-17(16)25;/h3-10,15H,11-14,16H2,1-2H3;4-11,18-19H,12-17H2,1-3H3;2-7,12-13H,8-11H2,1H3;1-6,9,12-13H,7-8,10-11H2;1H
• InChIKey: MQXUKTJZPSDGCZ-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 217.65 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.33
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 159645721) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC(C)CCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1OCC(C)=O.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)(F)F)CC1.O=C(c1ccc(F)cc1F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H].

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is MQXUKTJZPSDGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5.C27H31N3O3.C23H19F4N3O3.C22H17ClF2N2O2.H2/c1-17(33)16-36-21-8-7-18(15-22(21)35-2)25(34)31-13-11-26(12-14-31)23-9-10-24(27(28,29)30)32(23)19-5-3-4-6-20(19)37-26;1-19(2)12-17-32-21-10-8-20(9-11-21)26(31)30-15-13-27(14-16-30)23-18-28-29(3)25(23)22-6-4-5-7-24(22)33-27;1-29-13-17-20(28-29)16-12-14(24)6-7-19(16)32-22(17)8-10-30(11-9-22)21(31)15-4-2-3-5-18(15)33-23(25,26)27;23-14-3-6-18-19(12-14)29-22(20-2-1-9-27(18)20)7-10-26(11-8-22)21(28)16-5-4-15(24)13-17(16)25;/h3-10,15H,11-14,16H2,1-2H3;4-11,18-19H,12-17H2,1-3H3;2-7,12-13H,8-11H2,1H3;1-6,9,12-13H,7-8,10-11H2;1H.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1838.33 g/mol, XLogP of 19.86, 13 rotatable bonds, 0 hydrogen bond donors, and 19 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)-(2,4-difluorophenyl)methanone;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;[4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 159645721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).