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

C24H23ClN2O2 — CID 58551515

IUPAC(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12
InChIInChI=1S/C24H23ClN2O2/c1-2-17-6-3-4-7-19(17)23(28)26-14-11-24(12-15-26)22-8-5-13-27(22)20-10-9-18(25)16-21(20)29-24/h3-10,13,16H,2,11-12,14-15H2,1H3
InChIKeyXJFHLBZTIFFWAM-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.22
Rot. Bonds2

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

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone (PubChem CID 58551515) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone.

Molecular Properties

Compound Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone
PubChem CID58551515
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12
InChIInChI=1S/C24H23ClN2O2/c1-2-17-6-3-4-7-19(17)23(28)26-14-11-24(12-15-26)22-8-5-13-27(22)20-10-9-18(25)16-21(20)29-24/h3-10,13,16H,2,11-12,14-15H2,1H3
InChIKeyXJFHLBZTIFFWAM-UHFFFAOYSA-N
XLogP5.22
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.22
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)-(4-ethyl-3-hydroxyphenyl)methanone;molecular hydrogen
CID 158202042
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone
CID 54670741
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
CID 148931457
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)-[3-methoxy-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]methanone
CID 58551668
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
[7'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone
CID 58551453
(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
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methoxy-4-propoxyphenyl)methanone
CID 58551439
[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550957
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone?
The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone (CID 58551515) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone.
What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone?
The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone is CCc1ccccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.
What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone?
The InChIKey is XJFHLBZTIFFWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-2-17-6-3-4-7-19(17)23(28)26-14-11-24(12-15-26)22-8-5-13-27(22)20-10-9-18(25)16-21(20)29-24/h3-10,13,16H,2,11-12,14-15H2,1H3.
What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone?
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(2-ethylphenyl)methanone has a molecular weight of 406.91 g/mol, XLogP of 5.22, 2 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)-(2-ethylphenyl)methanone is sourced from PubChem (CID 58551515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).