(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone

C23H21ClN2O2 — CID 148931457

IUPAC(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1
InChIInChI=1S/C23H21ClN2O2/c1-16-4-2-5-17(14-16)22(27)25-12-9-23(10-13-25)21-6-3-11-26(21)19-8-7-18(24)15-20(19)28-23/h2-8,11,14-15H,9-10,12-13H2,1H3
InChIKeyPMAILJZCAXIMTJ-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.96
Rot. Bonds1

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone (PubChem CID 148931457) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
PubChem CID148931457
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1
InChIInChI=1S/C23H21ClN2O2/c1-16-4-2-5-17(14-16)22(27)25-12-9-23(10-13-25)21-6-3-11-26(21)19-8-7-18(24)15-20(19)28-23/h2-8,11,14-15H,9-10,12-13H2,1H3
InChIKeyPMAILJZCAXIMTJ-UHFFFAOYSA-N
XLogP4.96
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone
CID 54670741
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
CID 58551090
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-ethyl-3-hydroxyphenyl)methanone;molecular hydrogen
CID 158202042
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone
CID 58551515
(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
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone
CID 58551576
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
(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
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
1-tert-butyl-7'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]
CID 67467464
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080198
[7'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone
CID 58551453

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone?
The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone (CID 148931457) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1.
What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone?
The InChIKey is PMAILJZCAXIMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-16-4-2-5-17(14-16)22(27)25-12-9-23(10-13-25)21-6-3-11-26(21)19-8-7-18(24)15-20(19)28-23/h2-8,11,14-15H,9-10,12-13H2,1H3.
What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone?
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone has a molecular weight of 392.89 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylphenyl)methanone is sourced from PubChem (CID 148931457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).