(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone

C22H17Cl3N2O2 — CID 54670741

IUPAC(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12
InChIInChI=1S/C22H17Cl3N2O2/c23-15-3-4-18-19(13-15)29-22(20-2-1-7-27(18)20)5-8-26(9-6-22)21(28)14-10-16(24)12-17(25)11-14/h1-4,7,10-13H,5-6,8-9H2
InChIKeyVQBLFIKISIZQDP-UHFFFAOYSA-N
MW447.75 g/mol
LogP5.96
Rot. Bonds1

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone (PubChem CID 54670741) has the molecular formula C22H17Cl3N2O2 and a molecular weight of 447.75 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone
PubChem CID54670741
Molecular FormulaC22H17Cl3N2O2
Molecular Weight447.75 g/mol
Exact Mass446.04
IUPAC Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12
InChIInChI=1S/C22H17Cl3N2O2/c23-15-3-4-18-19(13-15)29-22(20-2-1-7-27(18)20)5-8-26(9-6-22)21(28)14-10-16(24)12-17(25)11-14/h1-4,7,10-13H,5-6,8-9H2
InChIKeyVQBLFIKISIZQDP-UHFFFAOYSA-N
XLogP5.96
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone?
The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone (CID 54670741) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone.
What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone?
The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone is O=C(c1cc(Cl)cc(Cl)c1)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)-(3,5-dichlorophenyl)methanone?
The InChIKey is VQBLFIKISIZQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O2/c23-15-3-4-18-19(13-15)29-22(20-2-1-7-27(18)20)5-8-26(9-6-22)21(28)14-10-16(24)12-17(25)11-14/h1-4,7,10-13H,5-6,8-9H2.
What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone?
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3,5-dichlorophenyl)methanone has a molecular weight of 447.75 g/mol, XLogP of 5.96, 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)-(3,5-dichlorophenyl)methanone is sourced from PubChem (CID 54670741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).