1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile

C24H20ClN3O2 — CID 58551447

IUPAC1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
SMILESCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1Cl
InChIInChI=1S/C24H20ClN3O2/c1-16-6-7-17(14-19(16)25)23(29)27-12-10-24(11-13-27)22-9-8-18(15-26)28(22)20-4-2-3-5-21(20)30-24/h2-9,14H,10-13H2,1H3
InChIKeyQUXFGVOPQKYKLJ-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.83
Rot. Bonds1

About 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile

1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile (PubChem CID 58551447) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
PubChem CID58551447
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
SMILESCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1Cl
InChIInChI=1S/C24H20ClN3O2/c1-16-6-7-17(14-19(16)25)23(29)27-12-10-24(11-13-27)22-9-8-18(15-26)28(22)20-4-2-3-5-21(20)30-24/h2-9,14H,10-13H2,1H3
InChIKeyQUXFGVOPQKYKLJ-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

1-[4-[(2S)-1,2-dihydroxypropan-2-yl]-3-methylbenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551452
2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid
CID 58550921
1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200851
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200850
1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58550816
1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551815
1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551708
4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen
CID 161165597
acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 172935387
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
CID 58551090
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile (CID 58551447) is 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile is Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
The InChIKey is QUXFGVOPQKYKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-16-6-7-17(14-19(16)25)23(29)27-12-10-24(11-13-27)22-9-8-18(15-26)28(22)20-4-2-3-5-21(20)30-24/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile 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 1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile is sourced from PubChem (CID 58551447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).