1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen

C₉₉H₁₀₁FN₁₄O₁₃S — CID 158045024

About 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen

1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen (PubChem CID 158045024) has the molecular formula C₉₉H₁₀₁FN₁₄O₁₃S and a molecular weight of 1746.05 g/mol. Its IUPAC name is 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen
• PubChem CID: 158045024
• Molecular Formula: C₉₉H₁₀₁FN₁₄O₁₃S
• Molecular Weight: 1746.05 g/mol
• Exact Mass: 1744.74
• IUPAC Name: 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen
• SMILES: CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)c(F)c1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccnc23)ccc1OC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc3ccccc3n2C)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2NS(C)(=O)=O)CC1.[H][H]
• InChI: InChI=1S/C26H24FN3O3.C25H24N4O2.C25H27N3O4.C23H24N4O4S.H2/c1-17(2)32-19-8-9-20(21(27)15-19)25(31)29-13-11-26(12-14-29)24-10-7-18(16-28)30(24)22-5-3-4-6-23(22)33-26;1-27-20-9-5-3-7-17(20)15-21(27)24(30)29-13-11-25(12-14-29)19-16-26-28(2)23(19)18-8-4-6-10-22(18)31-25;1-17(2)31-21-9-8-18(16-22(21)30-3)23(29)27-13-10-25(11-14-27)24-26-12-15-28(24)19-6-4-5-7-20(19)32-25;1-26-21-17-8-4-6-10-20(17)31-23(18(21)15-24-26)11-13-27(14-12-23)22(28)16-7-3-5-9-19(16)25-32(2,29)30;/h3-10,15,17H,11-14H2,1-2H3;3-10,15-16H,11-14H2,1-2H3;4-9,12,15-17H,10-11,13-14H2,1-3H3;3-10,15,25H,11-14H2,1-2H3;1H
• InChIKey: FIUOUHSAIOKZRQ-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 279.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.05
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen?

The IUPAC name of 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen (CID 158045024) is 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen?

The canonical SMILES for 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)c(F)c1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccnc23)ccc1OC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cc3ccccc3n2C)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2NS(C)(=O)=O)CC1.[H][H].

What is the InChIKey of 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen?

The InChIKey is FIUOUHSAIOKZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3.C25H24N4O2.C25H27N3O4.C23H24N4O4S.H2/c1-17(2)32-19-8-9-20(21(27)15-19)25(31)29-13-11-26(12-14-29)24-10-7-18(16-28)30(24)22-5-3-4-6-23(22)33-26;1-27-20-9-5-3-7-17(20)15-21(27)24(30)29-13-11-25(12-14-29)19-16-26-28(2)23(19)18-8-4-6-10-22(18)31-25;1-17(2)31-21-9-8-18(16-22(21)30-3)23(29)27-13-10-25(11-14-27)24-26-12-15-28(24)19-6-4-5-7-20(19)32-25;1-26-21-17-8-4-6-10-20(17)31-23(18(21)15-24-26)11-13-27(14-12-23)22(28)16-7-3-5-9-19(16)25-32(2,29)30;/h3-10,15,17H,11-14H2,1-2H3;3-10,15-16H,11-14H2,1-2H3;4-9,12,15-17H,10-11,13-14H2,1-3H3;3-10,15,25H,11-14H2,1-2H3;1H.

What are the key properties of 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen?

1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen has a molecular weight of 1746.05 g/mol, XLogP of 16.32, 11 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen is sourced from PubChem (CID 158045024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158045024 — identifiers, structure, computed properties (public domain)

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