(4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

C103H103Cl3F4N10O15S — CID 160612202

About (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

(4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (PubChem CID 160612202) has the molecular formula C103H103Cl3F4N10O15S and a molecular weight of 1935.43 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• PubChem CID: 160612202
• Molecular Formula: C103H103Cl3F4N10O15S
• Molecular Weight: 1935.43 g/mol
• Exact Mass: 1932.63
• IUPAC Name: (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• SMILES: COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OC[C@@H](C)OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC(F)(F)F)ccc1OCCC(C)C.Cc1cc(S(C)(=O)=O)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.O=C(c1ccc(Cl)cc1F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H]
• InChI: InChI=1S/C29H32F3N3O4.C27H29ClN2O5.C25H23N3O4S.C22H17Cl2FN2O2.H2/c1-19(2)10-15-38-24-9-8-20(16-25(24)37-3)27(36)34-13-11-28(12-14-34)22-17-33-35(18-29(30,31)32)26(22)21-6-4-5-7-23(21)39-28;1-18(32-2)17-34-22-9-6-19(15-24(22)33-3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)21-8-7-20(28)16-23(21)35-27;1-17-15-19(33(2,30)31)8-9-20(17)24(29)27-13-11-25(12-14-27)23-10-7-18(16-26)28(23)21-5-3-4-6-22(21)32-25;23-14-3-5-16(17(25)12-14)21(28)26-10-7-22(8-11-26)20-2-1-9-27(20)18-6-4-15(24)13-19(18)29-22;/h4-9,16-17,19H,10-15,18H2,1-3H3;4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3;3-10,15H,11-14H2,1-2H3;1-6,9,12-13H,7-8,10-11H2;1H/t;18-;;;/m.1.../s1
• InChIKey: RFQBTMDSUBSDPW-OEGAAENXSA-N
• XLogP: 20.42
• TPSA: 254.85 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.43
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The IUPAC name of (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (CID 160612202) is (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

What is the SMILES notation for (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The canonical SMILES for (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OC[C@@H](C)OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC(F)(F)F)ccc1OCCC(C)C.Cc1cc(S(C)(=O)=O)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.O=C(c1ccc(Cl)cc1F)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H].

What is the InChIKey of (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The InChIKey is RFQBTMDSUBSDPW-OEGAAENXSA-N. The full InChI is InChI=1S/C29H32F3N3O4.C27H29ClN2O5.C25H23N3O4S.C22H17Cl2FN2O2.H2/c1-19(2)10-15-38-24-9-8-20(16-25(24)37-3)27(36)34-13-11-28(12-14-34)22-17-33-35(18-29(30,31)32)26(22)21-6-4-5-7-23(21)39-28;1-18(32-2)17-34-22-9-6-19(15-24(22)33-3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)21-8-7-20(28)16-23(21)35-27;1-17-15-19(33(2,30)31)8-9-20(17)24(29)27-13-11-25(12-14-27)23-10-7-18(16-26)28(23)21-5-3-4-6-22(21)32-25;23-14-3-5-16(17(25)12-14)21(28)26-10-7-22(8-11-26)20-2-1-9-27(20)18-6-4-15(24)13-19(18)29-22;/h4-9,16-17,19H,10-15,18H2,1-3H3;4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3;3-10,15H,11-14H2,1-2H3;1-6,9,12-13H,7-8,10-11H2;1H/t;18-;;;/m.1.../s1.

What are the key properties of (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

(4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen has a molecular weight of 1935.43 g/mol, XLogP of 20.42, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2-fluorophenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-[1-(2,2,2-trifluoroethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone;1-(2-methyl-4-methylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is sourced from PubChem (CID 160612202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).