[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C27H27F3N2O5 — CID 58550857

IUPAC[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1OC
InChIInChI=1S/C27H27F3N2O5/c1-34-15-16-36-21-8-7-18(17-22(21)35-2)25(33)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/h3-10,17H,11-16H2,1-2H3
InChIKeyMZDAECIIPNXZSW-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.05
Rot. Bonds6

About [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 58550857) has the molecular formula C27H27F3N2O5 and a molecular weight of 516.52 g/mol. Its IUPAC name is [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
PubChem CID58550857
Molecular FormulaC27H27F3N2O5
Molecular Weight516.52 g/mol
Exact Mass516.19
IUPAC Name[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1OC
InChIInChI=1S/C27H27F3N2O5/c1-34-15-16-36-21-8-7-18(17-22(21)35-2)25(33)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/h3-10,17H,11-16H2,1-2H3
InChIKeyMZDAECIIPNXZSW-UHFFFAOYSA-N
XLogP5.05
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
CID 56661509
2-[1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
CID 10300616
2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10300724
2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
CID 56678560
2-(Morpholin-4-ylmethyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one
CID 46918757
2-(3-Morpholin-4-ylpropyl)-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17,19,21-nonaen-23-one
CID 49863767
[4-(2,2-Difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 60199269
(3-Methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 68153368
1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one
CID 46832688
US11072585, Example 91
CID 122536439
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
CID 132253037
US11420976, Example 3
CID 156809883

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The IUPAC name of [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 58550857) is [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1OC.
What is the InChIKey of [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The InChIKey is MZDAECIIPNXZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O5/c1-34-15-16-36-21-8-7-18(17-22(21)35-2)25(33)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/h3-10,17H,11-16H2,1-2H3.
What are the key properties of [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 516.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(2-methoxyethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 58550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).