4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile

C24H20ClN3O2 — CID 58551090

IUPAC4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C#N
InChIInChI=1S/C24H20ClN3O2/c1-16-13-17(4-5-18(16)15-26)23(29)27-11-8-24(9-12-27)22-3-2-10-28(22)20-7-6-19(25)14-21(20)30-24/h2-7,10,13-14H,8-9,11-12H2,1H3
InChIKeySKUXTEZMAJPIQL-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.83
Rot. Bonds1

About 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile

4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile (PubChem CID 58551090) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
PubChem CID58551090
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C#N
InChIInChI=1S/C24H20ClN3O2/c1-16-13-17(4-5-18(16)15-26)23(29)27-11-8-24(9-12-27)22-3-2-10-28(22)20-7-6-19(25)14-21(20)30-24/h2-7,10,13-14H,8-9,11-12H2,1H3
InChIKeySKUXTEZMAJPIQL-UHFFFAOYSA-N
XLogP4.83
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
CID 148931457
(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)-(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
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
(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
2-[(2S)-butan-2-yl]oxy-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile
CID 58551593
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551447

Frequently Asked Questions

What is the IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile?
The IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile (CID 58551090) is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile?
The canonical SMILES for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile is Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C#N.
What is the InChIKey of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile?
The InChIKey is SKUXTEZMAJPIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-16-13-17(4-5-18(16)15-26)23(29)27-11-8-24(9-12-27)22-3-2-10-28(22)20-7-6-19(25)14-21(20)30-24/h2-7,10,13-14H,8-9,11-12H2,1H3.
What are the key properties of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile?
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile has a molecular weight of 417.90 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile is sourced from PubChem (CID 58551090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).