(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C82H84ClF3N6O14 — CID 158336246

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 158336246) has the molecular formula C82H84ClF3N6O14 and a molecular weight of 1470.05 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• PubChem CID: 158336246
• Molecular Formula: C82H84ClF3N6O14
• Molecular Weight: 1470.05 g/mol
• Exact Mass: 1468.57
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• SMILES: COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1O[C@@H]1CCOC1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1O[C@H]1CCOC1.O=C(c1ccc(OCC2CCCO2)c(C(F)(F)F)c1)N1CCC2(CC1)Oc1ccccc1-n1cccc12.[H][H]
• InChI: InChI=1S/C28H27F3N2O4.C27H27ClN2O5.C27H28N2O5.H2/c29-28(30,31)21-17-19(9-10-23(21)36-18-20-5-4-16-35-20)26(34)32-14-11-27(12-15-32)25-8-3-13-33(25)22-6-1-2-7-24(22)37-27;1-32-24-15-18(4-7-22(24)34-20-8-14-33-17-20)26(31)29-12-9-27(10-13-29)25-3-2-11-30(25)21-6-5-19(28)16-23(21)35-27;1-31-24-17-19(8-9-23(24)33-20-10-16-32-18-20)26(30)28-14-11-27(12-15-28)25-7-4-13-29(25)21-5-2-3-6-22(21)34-27;/h1-3,6-10,13,17,20H,4-5,11-12,14-16,18H2;2-7,11,15-16,20H,8-10,12-14,17H2,1H3;2-9,13,17,20H,10-12,14-16,18H2,1H3;1H/t;2*20-;/m.10./s1
• InChIKey: GQPPZUSUZHECPU-NVEKIWFESA-N
• XLogP: 14.83
• TPSA: 177.25 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.05
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 158336246) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1O[C@@H]1CCOC1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1O[C@H]1CCOC1.O=C(c1ccc(OCC2CCCO2)c(C(F)(F)F)c1)N1CCC2(CC1)Oc1ccccc1-n1cccc12.[H][H].

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The InChIKey is GQPPZUSUZHECPU-NVEKIWFESA-N. The full InChI is InChI=1S/C28H27F3N2O4.C27H27ClN2O5.C27H28N2O5.H2/c29-28(30,31)21-17-19(9-10-23(21)36-18-20-5-4-16-35-20)26(34)32-14-11-27(12-15-32)25-8-3-13-33(25)22-6-1-2-7-24(22)37-27;1-32-24-15-18(4-7-22(24)34-20-8-14-33-17-20)26(31)29-12-9-27(10-13-29)25-3-2-11-30(25)21-6-5-19(28)16-23(21)35-27;1-31-24-17-19(8-9-23(24)33-20-10-16-32-18-20)26(30)28-14-11-27(12-15-28)25-7-4-13-29(25)21-5-2-3-6-22(21)34-27;/h1-3,6-10,13,17,20H,4-5,11-12,14-16,18H2;2-7,11,15-16,20H,8-10,12-14,17H2,1H3;2-9,13,17,20H,10-12,14-16,18H2,1H3;1H/t;2*20-;/m.10./s1.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 1470.05 g/mol, XLogP of 14.83, 12 rotatable bonds, 0 hydrogen bond donors, and 17 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-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;[4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 158336246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).