4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen

C82H94FN9O14S2 — CID 161106420

About 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen

4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 161106420) has the molecular formula C82H94FN9O14S2 and a molecular weight of 1512.83 g/mol. Its IUPAC name is 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 161106420
• Molecular Formula: C82H94FN9O14S2
• Molecular Weight: 1512.83 g/mol
• Exact Mass: 1511.63
• IUPAC Name: 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen
• SMILES: CC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1.CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC.[H][H].[H][H]
• InChI: InChI=1S/C29H31N3O5S.C27H29FN2O5.C26H30N4O4S.2H2/c1-20(33)24-14-15-27-29(37-26-9-5-4-8-25(26)32(24)27)16-18-31(19-17-29)28(34)21-10-12-23(13-11-21)38(35,36)30-22-6-2-3-7-22;1-18(17-32-2)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;1-18(2)29(4)35(32,33)20-11-9-19(10-12-20)25(31)30-15-13-26(14-16-30)22-17-27-28(3)24(22)21-7-5-6-8-23(21)34-26;;/h4-5,8-15,22,30H,2-3,6-7,16-19H2,1H3;4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3;5-12,17-18H,13-16H2,1-4H3;2*1H/t;18-;;;/m.0.../s1
• InChIKey: UJCNCRJWOOOUIB-OGLOXHGMSA-N
• XLogP: 13.12
• TPSA: 244.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.83
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen (CID 161106420) is 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen is CC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1.CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC.[H][H].[H][H].

What is the InChIKey of 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is UJCNCRJWOOOUIB-OGLOXHGMSA-N. The full InChI is InChI=1S/C29H31N3O5S.C27H29FN2O5.C26H30N4O4S.2H2/c1-20(33)24-14-15-27-29(37-26-9-5-4-8-25(26)32(24)27)16-18-31(19-17-29)28(34)21-10-12-23(13-11-21)38(35,36)30-22-6-2-3-7-22;1-18(17-32-2)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;1-18(2)29(4)35(32,33)20-11-9-19(10-12-20)25(31)30-15-13-26(14-16-30)22-17-27-28(3)24(22)21-7-5-6-8-23(21)34-26;;/h4-5,8-15,22,30H,2-3,6-7,16-19H2,1H3;4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3;5-12,17-18H,13-16H2,1-4H3;2*1H/t;18-;;;/m.0.../s1.

What are the key properties of 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1512.83 g/mol, XLogP of 13.12, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-cyclopentylbenzenesulfonamide;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161106420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).