(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone

C26H27FN2O4 — CID 58551692

IUPAC(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)O
InChIInChI=1S/C26H27FN2O4/c1-25(2,31)19-8-6-17(15-21(19)32-3)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)20-9-7-18(27)16-22(20)33-26/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3
InChIKeyMDEAULMXXZFMBE-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.38
Rot. Bonds3

About (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone (PubChem CID 58551692) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone
PubChem CID58551692
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)O
InChIInChI=1S/C26H27FN2O4/c1-25(2,31)19-8-6-17(15-21(19)32-3)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)20-9-7-18(27)16-22(20)33-26/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3
InChIKeyMDEAULMXXZFMBE-UHFFFAOYSA-N
XLogP4.38
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 58551797
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
CID 159661606
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methoxy-4-propoxyphenyl)methanone
CID 58551439
[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
CID 159405056
(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551251
[7'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone
CID 58551453
[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550957
[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550908
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone
CID 163627454
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]methanone
CID 58551668
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
[4-(2-ethoxyethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550763

Frequently Asked Questions

What is the IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone?
The IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone (CID 58551692) is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone.
What is the SMILES notation for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone?
The canonical SMILES for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)O.
What is the InChIKey of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone?
The InChIKey is MDEAULMXXZFMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-25(2,31)19-8-6-17(15-21(19)32-3)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)20-9-7-18(27)16-22(20)33-26/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3.
What are the key properties of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone?
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone has a molecular weight of 450.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone is sourced from PubChem (CID 58551692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).