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

C26H29FN2O3 — CID 159661606

IUPAC(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)O.[H][H]
InChIInChI=1S/C26H27FN2O3.H2/c1-17-15-18(6-8-20(17)25(2,3)31)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)21-9-7-19(27)16-22(21)32-26;/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3;1H
InChIKeyMSWLOWKPHGEIBZ-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.92
Rot. Bonds2

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

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen (PubChem CID 159661606) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 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-methylphenyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
PubChem CID159661606
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)O.[H][H]
InChIInChI=1S/C26H27FN2O3.H2/c1-17-15-18(6-8-20(17)25(2,3)31)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)21-9-7-19(27)16-22(21)32-26;/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3;1H
InChIKeyMSWLOWKPHGEIBZ-UHFFFAOYSA-N
XLogP4.92
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen 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-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone
CID 58551692
(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)-(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-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
CID 58551090
(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)-(4-ethyl-3-hydroxyphenyl)methanone;molecular hydrogen
CID 158202042
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
CID 148931457
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone
CID 54670741

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-methylphenyl]methanone;molecular hydrogen?
The IUPAC name of (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) is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen.
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-methylphenyl]methanone;molecular hydrogen?
The canonical SMILES for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen is Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(C)(C)O.[H][H].
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-methylphenyl]methanone;molecular hydrogen?
The InChIKey is MSWLOWKPHGEIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3.H2/c1-17-15-18(6-8-20(17)25(2,3)31)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)21-9-7-19(27)16-22(21)32-26;/h4-9,12,15-16,31H,10-11,13-14H2,1-3H3;1H.
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-methylphenyl]methanone;molecular hydrogen?
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen has a molecular weight of 436.53 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylphenyl]methanone;molecular hydrogen is sourced from PubChem (CID 159661606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).